2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide

C21H26N4O3 — CID 109299423

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-9-8-16(14-19(18)28-2)24-20(26)17-11-13-23-21(25-17)22-12-10-15-6-4-3-5-7-15/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyGOQKPHKFFPZKIP-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.05
Rot. Bonds8

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

2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109299423) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109299423
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-9-8-16(14-19(18)28-2)24-20(26)17-11-13-23-21(25-17)22-12-10-15-6-4-3-5-7-15/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyGOQKPHKFFPZKIP-UHFFFAOYSA-N
XLogP4.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109299417
N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299453
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109309712
N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109306011
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109299391
N-(3-chloro-4-methoxyphenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carboxamide
CID 109275603
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (CID 109299423) is 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1OC.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is GOQKPHKFFPZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-9-8-16(14-19(18)28-2)24-20(26)17-11-13-23-21(25-17)22-12-10-15-6-4-3-5-7-15/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109299423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).