2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide

C29H24ClN5O — CID 122473278

IUPAC2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESCc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-c3cncnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H24ClN5O/c1-19-7-10-26-25(13-19)33-27-11-12-29(17-35(26)27,22-5-3-2-4-6-22)34-28(36)23-9-8-20(14-24(23)30)21-15-31-18-32-16-21/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,36)/t29-/m1/s1
InChIKeyPBNKSJVBVZIHHE-GDLZYMKVSA-N
MW494.00 g/mol
LogP5.73
Rot. Bonds4

About 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide

2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide (PubChem CID 122473278) has the molecular formula C29H24ClN5O and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide
PubChem CID122473278
Molecular FormulaC29H24ClN5O
Molecular Weight494.00 g/mol
Exact Mass493.17
IUPAC Name2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESCc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-c3cncnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H24ClN5O/c1-19-7-10-26-25(13-19)33-27-11-12-29(17-35(26)27,22-5-3-2-4-6-22)34-28(36)23-9-8-20(14-24(23)30)21-15-31-18-32-16-21/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,36)/t29-/m1/s1
InChIKeyPBNKSJVBVZIHHE-GDLZYMKVSA-N
XLogP5.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide?
The IUPAC name of 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide (CID 122473278) is 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide is Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-c3cncnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is PBNKSJVBVZIHHE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H24ClN5O/c1-19-7-10-26-25(13-19)33-27-11-12-29(17-35(26)27,22-5-3-2-4-6-22)34-28(36)23-9-8-20(14-24(23)30)21-15-31-18-32-16-21/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,36)/t29-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide?
2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 494.00 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 122473278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).