(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

C17H12FN5 — CID 1405552

IUPAC(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H12FN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)/t15-/m0/s1
InChIKeyDFYFZIWGYVYMMC-HNNXBMFYSA-N
MW305.32 g/mol
LogP2.88
Rot. Bonds1

About (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 1405552) has the molecular formula C17H12FN5 and a molecular weight of 305.32 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID1405552
Molecular FormulaC17H12FN5
Molecular Weight305.32 g/mol
Exact Mass305.11
IUPAC Name(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H12FN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)/t15-/m0/s1
InChIKeyDFYFZIWGYVYMMC-HNNXBMFYSA-N
XLogP2.88
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888691
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343055
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
ethyl (4S)-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888615
4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135522101
(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732415
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 1405552) is (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is N#CC1=C(N)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is DFYFZIWGYVYMMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12FN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 305.32 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 1405552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).