N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide

C13H17N3O — CID 91902044

IUPACN-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2=NCCCN2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-4-5-11(8-10(9)2)16-13(17)12-14-6-3-7-15-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNOTCFIXMSBLUQS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.63
Rot. Bonds2

About N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide

N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide (PubChem CID 91902044) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
PubChem CID91902044
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2=NCCCN2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-4-5-11(8-10(9)2)16-13(17)12-14-6-3-7-15-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNOTCFIXMSBLUQS-UHFFFAOYSA-N
XLogP1.63
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902340
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
N-(4-hydroxy-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902034
N-(4-butylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902026
N-(3-acetamidophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 540732
N-naphthalen-2-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901954
5-(4,5-dihydro-1H-imidazole-2-carbonylamino)-2-hydroxybenzoic acid
CID 91901926
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
N-(3,4-dimethylphenyl)-4-methylpyridine-2-carboxamide
CID 110857354
N-(3,4-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 20865072

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide (CID 91902044) is N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide is Cc1ccc(NC(=O)C2=NCCCN2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The InChIKey is NOTCFIXMSBLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-5-11(8-10(9)2)16-13(17)12-14-6-3-7-15-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide is sourced from PubChem (CID 91902044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).