N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide

C21H24N4O2 — CID 109342599

IUPACN-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H24N4O2/c1-15(26)17-8-5-9-18(12-17)25-21(27)19-13-20(24-14-23-19)22-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyCFWNKIJWVSGSRR-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.23
Rot. Bonds7

About N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide

N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109342599) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
PubChem CID109342599
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H24N4O2/c1-15(26)17-8-5-9-18(12-17)25-21(27)19-13-20(24-14-23-19)22-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyCFWNKIJWVSGSRR-UHFFFAOYSA-N
XLogP4.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109342563
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577
N-(3-acetamidophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109183801
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109152757
5-(3-acetylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109183683
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
N-(3-acetylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340332
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
N-(3-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109205611

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide (CID 109342599) is N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide is CC(=O)c1cccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c1.
What is the InChIKey of N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is CFWNKIJWVSGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(26)17-8-5-9-18(12-17)25-21(27)19-13-20(24-14-23-19)22-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109342599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).