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

C21H26N4O3 — CID 109342710

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ncn2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-9-8-16(12-19(18)28-2)25-20-13-17(23-14-24-20)21(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyZLDMIHZTDUINSW-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.86
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109342710) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
PubChem CID109342710
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ncn2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-9-8-16(12-19(18)28-2)25-20-13-17(23-14-24-20)21(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyZLDMIHZTDUINSW-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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

N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109166621
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109342707
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353612
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364593
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
6-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348458

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide (CID 109342710) is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ncn2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is ZLDMIHZTDUINSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-9-8-16(12-19(18)28-2)25-20-13-17(23-14-24-20)21(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109342710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).