tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid

C76H77Cl9N10O9 — CID 158247782

IUPACtert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(C(=O)O)nc(OC(C)C)c1Cc1ccccc1Cl.Cc1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(CO)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(COC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl
InChIInChI=1S/C17H18Cl2N2O2.C17H20Cl2N2O.C16H17ClN2O3.C13H10Cl2N2O2.C13H12Cl2N2O/c1-10-12(9-11-7-5-6-8-13(11)18)14(19)21-15(20-10)16(22)23-17(2,3)4;1-11-13(9-12-7-5-6-8-14(12)18)16(19)21-15(20-11)10-22-17(2,3)4;1-9(2)22-15-12(8-11-6-4-5-7-13(11)17)10(3)18-14(19-15)16(20)21;1-7-9(6-8-4-2-3-5-10(8)14)11(15)17-12(16-7)13(18)19;1-8-10(13(15)17-12(7-18)16-8)6-9-4-2-3-5-11(9)14/h5-8H,9H2,1-4H3;5-8H,9-10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,20,21);2-5H,6H2,1H3,(H,18,19);2-5,18H,6-7H2,1H3
InChIKeyGGILVNVSUVDVTQ-UHFFFAOYSA-N
MW1593.59 g/mol
LogP19.71
Rot. Bonds18

About tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid

tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid (PubChem CID 158247782) has the molecular formula C76H77Cl9N10O9 and a molecular weight of 1593.59 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid
PubChem CID158247782
Molecular FormulaC76H77Cl9N10O9
Molecular Weight1593.59 g/mol
Exact Mass1588.31
IUPAC Nametert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(C(=O)O)nc(OC(C)C)c1Cc1ccccc1Cl.Cc1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(CO)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(COC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl
InChIInChI=1S/C17H18Cl2N2O2.C17H20Cl2N2O.C16H17ClN2O3.C13H10Cl2N2O2.C13H12Cl2N2O/c1-10-12(9-11-7-5-6-8-13(11)18)14(19)21-15(20-10)16(22)23-17(2,3)4;1-11-13(9-12-7-5-6-8-14(12)18)16(19)21-15(20-11)10-22-17(2,3)4;1-9(2)22-15-12(8-11-6-4-5-7-13(11)17)10(3)18-14(19-15)16(20)21;1-7-9(6-8-4-2-3-5-10(8)14)11(15)17-12(16-7)13(18)19;1-8-10(13(15)17-12(7-18)16-8)6-9-4-2-3-5-11(9)14/h5-8H,9H2,1-4H3;5-8H,9-10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,20,21);2-5H,6H2,1H3,(H,18,19);2-5,18H,6-7H2,1H3
InChIKeyGGILVNVSUVDVTQ-UHFFFAOYSA-N
XLogP19.71
TPSA268.49 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.59
LogP ≤ 519.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid (CID 158247782) is tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid is Cc1nc(C(=O)O)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(C(=O)O)nc(OC(C)C)c1Cc1ccccc1Cl.Cc1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(CO)nc(Cl)c1Cc1ccccc1Cl.Cc1nc(COC(C)(C)C)nc(Cl)c1Cc1ccccc1Cl.
What is the InChIKey of tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid?
The InChIKey is GGILVNVSUVDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2.C17H20Cl2N2O.C16H17ClN2O3.C13H10Cl2N2O2.C13H12Cl2N2O/c1-10-12(9-11-7-5-6-8-13(11)18)14(19)21-15(20-10)16(22)23-17(2,3)4;1-11-13(9-12-7-5-6-8-14(12)18)16(19)21-15(20-11)10-22-17(2,3)4;1-9(2)22-15-12(8-11-6-4-5-7-13(11)17)10(3)18-14(19-15)16(20)21;1-7-9(6-8-4-2-3-5-10(8)14)11(15)17-12(16-7)13(18)19;1-8-10(13(15)17-12(7-18)16-8)6-9-4-2-3-5-11(9)14/h5-8H,9H2,1-4H3;5-8H,9-10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,20,21);2-5H,6H2,1H3,(H,18,19);2-5,18H,6-7H2,1H3.
What are the key properties of tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid?
tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid has a molecular weight of 1593.59 g/mol, XLogP of 19.71, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylate;4-chloro-5-[(2-chlorophenyl)methyl]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;[4-chloro-5-[(2-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]methanol;5-[(2-chlorophenyl)methyl]-4-methyl-6-propan-2-yloxypyrimidine-2-carboxylic acid is sourced from PubChem (CID 158247782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).