2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide

C28H39N5O — CID 45488985

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnc(NCCC2=CCCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C28H39N5O/c34-27(29-18-16-22-10-4-1-5-11-22)25-21-32-28(30-19-17-23-12-6-2-7-13-23)33-26(25)31-20-24-14-8-3-9-15-24/h1,4-5,10-12,21,24H,2-3,6-9,13-20H2,(H,29,34)(H2,30,31,32,33)
InChIKeyUUFUXZYVTDYYGQ-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.74
Rot. Bonds11

About 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide

2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 45488985) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
PubChem CID45488985
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnc(NCCC2=CCCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C28H39N5O/c34-27(29-18-16-22-10-4-1-5-11-22)25-21-32-28(30-19-17-23-12-6-2-7-13-23)33-26(25)31-20-24-14-8-3-9-15-24/h1,4-5,10-12,21,24H,2-3,6-9,13-20H2,(H,29,34)(H2,30,31,32,33)
InChIKeyUUFUXZYVTDYYGQ-UHFFFAOYSA-N
XLogP5.74
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109251184
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109152709
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylethylamino)pyridine-2-carboxamide
CID 109205458
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251062
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 44587858
6-N-cycloheptyl-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,6-dicarboxamide
CID 109095592
2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91915939
N-benzyl-2-[2-(cyclohexen-1-yl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109251208
1-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylmethoxypyrazole-4-carboxamide
CID 16925628
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide
CID 5151631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide (CID 45488985) is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide is O=C(NCCc1ccccc1)c1cnc(NCCC2=CCCCC2)nc1NCC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is UUFUXZYVTDYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c34-27(29-18-16-22-10-4-1-5-11-22)25-21-32-28(30-19-17-23-12-6-2-7-13-23)33-26(25)31-20-24-14-8-3-9-15-24/h1,4-5,10-12,21,24H,2-3,6-9,13-20H2,(H,29,34)(H2,30,31,32,33).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide?
2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 461.65 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).