6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide

C21H26N4O3 — CID 109342594

IUPAC6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c(OC)c1
InChIInChI=1S/C21H26N4O3/c1-27-16-8-9-17(19(12-16)28-2)25-21(26)18-13-20(24-14-23-18)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXHSILRHNBSQCOB-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.05
Rot. Bonds8

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

6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109342594) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109342594
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c(OC)c1
InChIInChI=1S/C21H26N4O3/c1-27-16-8-9-17(19(12-16)28-2)25-21(26)18-13-20(24-14-23-18)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXHSILRHNBSQCOB-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

5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109275614
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
4-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 109205625
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 109227597
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
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
N-(2,4-dimethoxyphenyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338769
N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342599

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide (CID 109342594) is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)c(OC)c1.
What is the InChIKey of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is XHSILRHNBSQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-16-8-9-17(19(12-16)28-2)25-21(26)18-13-20(24-14-23-18)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-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 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109342594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).