N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C21H22N4OS — CID 5098621

IUPACN,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)N(C)C)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C21H22N4OS/c1-13-18(20(26)24(2)3)19(14-9-11-15(27-4)12-10-14)25-17-8-6-5-7-16(17)23-21(25)22-13/h5-12,19H,1-4H3,(H,22,23)
InChIKeyYSRHJBRPSADKMN-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.14
Rot. Bonds3

About N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 5098621) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID5098621
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)N(C)C)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C21H22N4OS/c1-13-18(20(26)24(2)3)19(14-9-11-15(27-4)12-10-14)25-17-8-6-5-7-16(17)23-21(25)22-13/h5-12,19H,1-4H3,(H,22,23)
InChIKeyYSRHJBRPSADKMN-UHFFFAOYSA-N
XLogP4.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
4-(2,3-dimethoxyphenyl)-N,N,2-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 20969199
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
2-methoxyethyl (4S)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7338550
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
methyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4899870
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 1257350

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 5098621) is N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CSc1ccc(C2C(C(=O)N(C)C)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is YSRHJBRPSADKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-13-18(20(26)24(2)3)19(14-9-11-15(27-4)12-10-14)25-17-8-6-5-7-16(17)23-21(25)22-13/h5-12,19H,1-4H3,(H,22,23).
What are the key properties of N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 5098621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).