N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide

C21H26N4O — CID 109342637

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNc2cc(C(=O)NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H26N4O/c1-16-6-5-9-18(12-16)14-23-20-13-19(24-15-25-20)21(26)22-11-10-17-7-3-2-4-8-17/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYFTSJHOGNSCAMW-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109342637) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109342637
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNc2cc(C(=O)NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H26N4O/c1-16-6-5-9-18(12-16)14-23-20-13-19(24-15-25-20)21(26)22-11-10-17-7-3-2-4-8-17/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYFTSJHOGNSCAMW-UHFFFAOYSA-N
XLogP4.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methylphenyl)methylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109347033
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
6-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109342563
N-cyclohexyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109341985
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108959301
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364541
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715
N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342599
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide (CID 109342637) is N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide is Cc1cccc(CNc2cc(C(=O)NCCC3=CCCCC3)ncn2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is YFTSJHOGNSCAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-6-5-9-18(12-16)14-23-20-13-19(24-15-25-20)21(26)22-11-10-17-7-3-2-4-8-17/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109342637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).