2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide

C23H23N5O2 — CID 73355514

IUPAC2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNC2=C(C#N)C3CCCN3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C23H23N5O2/c1-16-9-11-17(12-10-16)26-21(29)15-25-22-19(14-24)20-8-5-13-27(20)23(30)28(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,25H,5,8,13,15H2,1H3,(H,26,29)
InChIKeyATKQCXZHWMGPMQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.36
Rot. Bonds5

About 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide

2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide (PubChem CID 73355514) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide
PubChem CID73355514
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNC2=C(C#N)C3CCCN3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C23H23N5O2/c1-16-9-11-17(12-10-16)26-21(29)15-25-22-19(14-24)20-8-5-13-27(20)23(30)28(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,25H,5,8,13,15H2,1H3,(H,26,29)
InChIKeyATKQCXZHWMGPMQ-UHFFFAOYSA-N
XLogP3.36
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide (CID 73355514) is 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CNC2=C(C#N)C3CCCN3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide?
The InChIKey is ATKQCXZHWMGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-9-11-17(12-10-16)26-21(29)15-25-22-19(14-24)20-8-5-13-27(20)23(30)28(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,25H,5,8,13,15H2,1H3,(H,26,29).
What are the key properties of 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide?
2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-oxo-2-phenyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl)amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 73355514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).