(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C24H18ClN5O3 — CID 92698710

IUPAC(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H18ClN5O3/c1-14-21(23(31)27-17-10-8-16(25)9-11-17)22(15-6-12-18(13-7-15)30(32)33)29-20-5-3-2-4-19(20)28-24(29)26-14/h2-13,22H,1H3,(H,26,28)(H,27,31)/t22-/m1/s1
InChIKeyAPVMKIKASJYTHD-JOCHJYFZSA-N
MW459.89 g/mol
LogP5.53
Rot. Bonds4

About (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92698710) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID92698710
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC Name(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H18ClN5O3/c1-14-21(23(31)27-17-10-8-16(25)9-11-17)22(15-6-12-18(13-7-15)30(32)33)29-20-5-3-2-4-19(20)28-24(29)26-14/h2-13,22H,1H3,(H,26,28)(H,27,31)/t22-/m1/s1
InChIKeyAPVMKIKASJYTHD-JOCHJYFZSA-N
XLogP5.53
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577
(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707260
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707173
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
4-(2-chlorophenyl)-N-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15991993
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343014
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
(4R)-N-(3-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707270

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92698710) is (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is APVMKIKASJYTHD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c1-14-21(23(31)27-17-10-8-16(25)9-11-17)22(15-6-12-18(13-7-15)30(32)33)29-20-5-3-2-4-19(20)28-24(29)26-14/h2-13,22H,1H3,(H,26,28)(H,27,31)/t22-/m1/s1.
What are the key properties of (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 459.89 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).