(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C26H23N5O3 — CID 42586384

IUPAC(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(N)=O)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H23N5O3/c1-16-23(25(33)29-18-7-3-2-4-8-18)24(17-11-13-19(14-12-17)34-15-22(27)32)31-21-10-6-5-9-20(21)30-26(31)28-16/h2-14,24H,15H2,1H3,(H2,27,32)(H,28,30)(H,29,33)/t24-/m0/s1
InChIKeyTXRMSIKRADYASI-DEOSSOPVSA-N
MW453.50 g/mol
LogP3.83
Rot. Bonds6

About (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 42586384) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID42586384
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(N)=O)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H23N5O3/c1-16-23(25(33)29-18-7-3-2-4-8-18)24(17-11-13-19(14-12-17)34-15-22(27)32)31-21-10-6-5-9-20(21)30-26(31)28-16/h2-14,24H,15H2,1H3,(H2,27,32)(H,28,30)(H,29,33)/t24-/m0/s1
InChIKeyTXRMSIKRADYASI-DEOSSOPVSA-N
XLogP3.83
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-4-(4-ethoxyphenyl)-2-methyl-N-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698663
(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707260
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
(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
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707290
4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 4656028
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(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 (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 42586384) is (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(N)=O)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is TXRMSIKRADYASI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16-23(25(33)29-18-7-3-2-4-8-18)24(17-11-13-19(14-12-17)34-15-22(27)32)31-21-10-6-5-9-20(21)30-26(31)28-16/h2-14,24H,15H2,1H3,(H2,27,32)(H,28,30)(H,29,33)/t24-/m0/s1.
What are the key properties of (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 42586384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).