2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C23H21N7O2 — CID 118424988

IUPAC2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1ccc(-n2cnc3ccc(-c4nc(NC5CCNC5=O)cc(C(N)=O)n4)cc32)cc1
InChIInChI=1S/C23H21N7O2/c1-13-2-5-15(6-3-13)30-12-26-16-7-4-14(10-19(16)30)22-28-18(21(24)31)11-20(29-22)27-17-8-9-25-23(17)32/h2-7,10-12,17H,8-9H2,1H3,(H2,24,31)(H,25,32)(H,27,28,29)
InChIKeyOBGKIKYKHLFCQS-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.19
Rot. Bonds5

About 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 118424988) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID118424988
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1ccc(-n2cnc3ccc(-c4nc(NC5CCNC5=O)cc(C(N)=O)n4)cc32)cc1
InChIInChI=1S/C23H21N7O2/c1-13-2-5-15(6-3-13)30-12-26-16-7-4-14(10-19(16)30)22-28-18(21(24)31)11-20(29-22)27-17-8-9-25-23(17)32/h2-7,10-12,17H,8-9H2,1H3,(H2,24,31)(H,25,32)(H,27,28,29)
InChIKeyOBGKIKYKHLFCQS-UHFFFAOYSA-N
XLogP2.19
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 118424988) is 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is Cc1ccc(-n2cnc3ccc(-c4nc(NC5CCNC5=O)cc(C(N)=O)n4)cc32)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is OBGKIKYKHLFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-13-2-5-15(6-3-13)30-12-26-16-7-4-14(10-19(16)30)22-28-18(21(24)31)11-20(29-22)27-17-8-9-25-23(17)32/h2-7,10-12,17H,8-9H2,1H3,(H2,24,31)(H,25,32)(H,27,28,29).
What are the key properties of 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118424988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).