1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate

C48H46Cl4N8O5 — CID 159364379

IUPAC1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(Cl)c1Cl.COC(=O)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl.O=C(CCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O.C16H16ClN3O2.C9H8Cl2N2O2/c24-20-21(19(28)14-11-16-7-3-1-4-8-16)26-22(18-12-13-18)27-23(20)25-15-17-9-5-2-6-10-17;1-22-16(21)13-12(17)15(20-14(19-13)11-7-8-11)18-9-10-5-3-2-4-6-10;1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h1-10,18H,11-15H2,(H,25,26,27);2-6,11H,7-9H2,1H3,(H,18,19,20);4H,2-3H2,1H3
InChIKeyLIYCKYVAXVIMBE-UHFFFAOYSA-N
MW956.76 g/mol
LogP11.29
Rot. Bonds15

About 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate

1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 159364379) has the molecular formula C48H46Cl4N8O5 and a molecular weight of 956.76 g/mol. Its IUPAC name is 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID159364379
Molecular FormulaC48H46Cl4N8O5
Molecular Weight956.76 g/mol
Exact Mass954.23
IUPAC Name1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(Cl)c1Cl.COC(=O)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl.O=C(CCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O.C16H16ClN3O2.C9H8Cl2N2O2/c24-20-21(19(28)14-11-16-7-3-1-4-8-16)26-22(18-12-13-18)27-23(20)25-15-17-9-5-2-6-10-17;1-22-16(21)13-12(17)15(20-14(19-13)11-7-8-11)18-9-10-5-3-2-4-6-10;1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h1-10,18H,11-15H2,(H,25,26,27);2-6,11H,7-9H2,1H3,(H,18,19,20);4H,2-3H2,1H3
InChIKeyLIYCKYVAXVIMBE-UHFFFAOYSA-N
XLogP11.29
TPSA171.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.76
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate (CID 159364379) is 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(Cl)c1Cl.COC(=O)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl.O=C(CCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl.
What is the InChIKey of 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is LIYCKYVAXVIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O.C16H16ClN3O2.C9H8Cl2N2O2/c24-20-21(19(28)14-11-16-7-3-1-4-8-16)26-22(18-12-13-18)27-23(20)25-15-17-9-5-2-6-10-17;1-22-16(21)13-12(17)15(20-14(19-13)11-7-8-11)18-9-10-5-3-2-4-6-10;1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h1-10,18H,11-15H2,(H,25,26,27);2-6,11H,7-9H2,1H3,(H,18,19,20);4H,2-3H2,1H3.
What are the key properties of 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate?
1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 956.76 g/mol, XLogP of 11.29, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 159364379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).