(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

C15H20N4O2 — CID 137105926

IUPAC(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@@H](O)Nc2nc3ccccc3n21
InChIInChI=1S/C15H20N4O2/c1-2-3-8-16-14(21)12-9-13(20)18-15-17-10-6-4-5-7-11(10)19(12)15/h4-7,12-13,20H,2-3,8-9H2,1H3,(H,16,21)(H,17,18)/t12-,13+/m0/s1
InChIKeyKBIREOQWTKWPIY-QWHCGFSZSA-N
MW288.35 g/mol
LogP1.63
Rot. Bonds4

About (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide (PubChem CID 137105926) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
PubChem CID137105926
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@@H](O)Nc2nc3ccccc3n21
InChIInChI=1S/C15H20N4O2/c1-2-3-8-16-14(21)12-9-13(20)18-15-17-10-6-4-5-7-11(10)19(12)15/h4-7,12-13,20H,2-3,8-9H2,1H3,(H,16,21)(H,17,18)/t12-,13+/m0/s1
InChIKeyKBIREOQWTKWPIY-QWHCGFSZSA-N
XLogP1.63
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-N-cyclopentyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
CID 137036632
N-[3-(1-heptylbenzimidazol-2-yl)propyl]cyclopropanecarboxamide
CID 16981619
N-[3-(1-decylbenzimidazol-2-yl)propyl]cyclopropanecarboxamide
CID 16981622
N-[2-(1-butylbenzimidazol-2-yl)ethyl]cyclopropanecarboxamide
CID 16975142
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
1-[(1-cyclopropylbenzimidazol-2-yl)methyl]-3-propylurea
CID 110747246
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butylpiperidine-4-carboxamide
CID 124823860
(2R,4S)-4-hydroxy-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-2-carboxamide
CID 124697255
N-[2-(1-octylbenzimidazol-2-yl)ethyl]cyclopropanecarboxamide
CID 16975148
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
N-[3-(1-hexylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 18888908
N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 17029148

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide?
The IUPAC name of (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide (CID 137105926) is (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide.
What is the SMILES notation for (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide?
The canonical SMILES for (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide is CCCCNC(=O)[C@@H]1C[C@@H](O)Nc2nc3ccccc3n21.
What is the InChIKey of (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide?
The InChIKey is KBIREOQWTKWPIY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-3-8-16-14(21)12-9-13(20)18-15-17-10-6-4-5-7-11(10)19(12)15/h4-7,12-13,20H,2-3,8-9H2,1H3,(H,16,21)(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide?
(2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-2-hydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide is sourced from PubChem (CID 137105926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).