6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide

C22H28N4O3 — CID 109342549

IUPAC6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C22H28N4O3/c1-28-18-7-9-19(10-8-18)29-14-13-24-22(27)20-15-21(26-16-25-20)23-12-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyQDSSTWUGFFNKPC-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.60
Rot. Bonds10

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

6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide (PubChem CID 109342549) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
PubChem CID109342549
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C22H28N4O3/c1-28-18-7-9-19(10-8-18)29-14-13-24-22(27)20-15-21(26-16-25-20)23-12-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyQDSSTWUGFFNKPC-UHFFFAOYSA-N
XLogP3.60
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyridazine-3-carboxamide
CID 109113542
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-methoxyphenoxy)ethylamino]pyridine-2-carboxamide
CID 109183647
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109166672
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109342707
N-cyclopentyl-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
CID 109341446
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109166660

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide (CID 109342549) is 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide is COc1ccc(OCCNC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1.
What is the InChIKey of 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide?
The InChIKey is QDSSTWUGFFNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-18-7-9-19(10-8-18)29-14-13-24-22(27)20-15-21(26-16-25-20)23-12-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide?
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.60, 10 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-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).