2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide

C17H26N4O — CID 109296312

IUPAC2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C17H26N4O/c1-2-3-11-19-17-20-13-10-15(21-17)16(22)18-12-9-14-7-5-4-6-8-14/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyWZAYEWYHJKVJJG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.31
Rot. Bonds8

About 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide

2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109296312) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID109296312
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C17H26N4O/c1-2-3-11-19-17-20-13-10-15(21-17)16(22)18-12-9-14-7-5-4-6-8-14/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyWZAYEWYHJKVJJG-UHFFFAOYSA-N
XLogP3.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299485
N-[2-(cyclohexen-1-yl)ethyl]-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299470
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109299486
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109299417
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109299551
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109299391
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109299424
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109299566

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide (CID 109296312) is 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide is CCCCNc1nccc(C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is WZAYEWYHJKVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-2-3-11-19-17-20-13-10-15(21-17)16(22)18-12-9-14-7-5-4-6-8-14/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109296312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).