2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide

C20H23ClN4O — CID 109299551

IUPAC2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)NCCC3=CCCCC3)n2)cc1Cl
InChIInChI=1S/C20H23ClN4O/c1-14-7-8-16(13-17(14)21)24-20-23-12-10-18(25-20)19(26)22-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKMRQJWVDRWNDIU-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.80
Rot. Bonds6

About 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide

2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109299551) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID109299551
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)NCCC3=CCCCC3)n2)cc1Cl
InChIInChI=1S/C20H23ClN4O/c1-14-7-8-16(13-17(14)21)24-20-23-12-10-18(25-20)19(26)22-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKMRQJWVDRWNDIU-UHFFFAOYSA-N
XLogP4.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251104
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109296312
2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109308656
2-(3-chloro-4-methylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304118
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109299566
2-(3-chloro-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307099
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109299486

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide (CID 109299551) is 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide is Cc1ccc(Nc2nccc(C(=O)NCCC3=CCCCC3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is KMRQJWVDRWNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-14-7-8-16(13-17(14)21)24-20-23-12-10-18(25-20)19(26)22-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide?
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 370.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109299551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).