methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

C19H17Cl2FN4O3 — CID 58220919

IUPACmethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C19H17Cl2FN4O3/c1-26(2)16-12(20)7-6-11(14(16)22)17-24-15(19(27)28-3)13(21)18(25-17)23-9-10-5-4-8-29-10/h4-8H,9H2,1-3H3,(H,23,24,25)
InChIKeyQDEJBEPMNPODDB-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.65
Rot. Bonds6

About methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220919) has the molecular formula C19H17Cl2FN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220919
Molecular FormulaC19H17Cl2FN4O3
Molecular Weight439.27 g/mol
Exact Mass438.07
IUPAC Namemethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C19H17Cl2FN4O3/c1-26(2)16-12(20)7-6-11(14(16)22)17-24-15(19(27)28-3)13(21)18(25-17)23-9-10-5-4-8-29-10/h4-8H,9H2,1-3H3,(H,23,24,25)
InChIKeyQDEJBEPMNPODDB-UHFFFAOYSA-N
XLogP4.65
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate
CID 67495906
methyl 2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 87266438
methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220608
methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxylate
CID 67095104
methyl 5-chloro-2-(3-fluoro-4-methoxyphenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67094420
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67496252
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
CID 66778465
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 158544121
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylic acid
CID 42642642
5-chloro-2-cyclopropyl-N-(furan-2-yl)-6-(furan-2-ylmethylamino)-N-methylpyrimidine-4-carboxamide
CID 67094590
methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 87422205

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220919) is methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is QDEJBEPMNPODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3/c1-26(2)16-12(20)7-6-11(14(16)22)17-24-15(19(27)28-3)13(21)18(25-17)23-9-10-5-4-8-29-10/h4-8H,9H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 439.27 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).