N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide

C20H21N5O — CID 109299453

IUPACN-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H21N5O/c21-14-16-6-8-17(9-7-16)24-19(26)18-11-13-23-20(25-18)22-12-10-15-4-2-1-3-5-15/h4,6-9,11,13H,1-3,5,10,12H2,(H,24,26)(H,22,23,25)
InChIKeyPOTTWUWSSQALMF-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.90
Rot. Bonds6

About N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide

N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109299453) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
PubChem CID109299453
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H21N5O/c21-14-16-6-8-17(9-7-16)24-19(26)18-11-13-23-20(25-18)22-12-10-15-4-2-1-3-5-15/h4,6-9,11,13H,1-3,5,10,12H2,(H,24,26)(H,22,23,25)
InChIKeyPOTTWUWSSQALMF-UHFFFAOYSA-N
XLogP3.90
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109299417
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415
2-[2-(4-chlorophenyl)ethylamino]-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309781
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109299423
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109299391
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109299424
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109306028
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-(3-cyanophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109183818
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109296312
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide (CID 109299453) is N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2ccnc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is POTTWUWSSQALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-14-16-6-8-17(9-7-16)24-19(26)18-11-13-23-20(25-18)22-12-10-15-4-2-1-3-5-15/h4,6-9,11,13H,1-3,5,10,12H2,(H,24,26)(H,22,23,25).
What are the key properties of N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide?
N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).