5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H26Cl2N6O2 — CID 86766869

IUPAC5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
InChIInChI=1S/C27H26Cl2N6O2/c1-14(2)34-23-21(32-24(34)19-13-31-27(30-4)33-25(19)37-5)26(36)35(20-12-18(29)9-6-15(20)3)22(23)16-7-10-17(28)11-8-16/h6-14,22H,1-5H3,(H,30,31,33)
InChIKeyBNIPFQDYJLTHKR-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.34
Rot. Bonds6

About 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766869) has the molecular formula C27H26Cl2N6O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86766869
Molecular FormulaC27H26Cl2N6O2
Molecular Weight537.45 g/mol
Exact Mass536.15
IUPAC Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
InChIInChI=1S/C27H26Cl2N6O2/c1-14(2)34-23-21(32-24(34)19-13-31-27(30-4)33-25(19)37-5)26(36)35(20-12-18(29)9-6-15(20)3)22(23)16-7-10-17(28)11-8-16/h6-14,22H,1-5H3,(H,30,31,33)
InChIKeyBNIPFQDYJLTHKR-UHFFFAOYSA-N
XLogP6.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766869) is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is CNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is BNIPFQDYJLTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O2/c1-14(2)34-23-21(32-24(34)19-13-31-27(30-4)33-25(19)37-5)26(36)35(20-12-18(29)9-6-15(20)3)22(23)16-7-10-17(28)11-8-16/h6-14,22H,1-5H3,(H,30,31,33).
What are the key properties of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 537.45 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).