N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide

C16H17ClN4O — CID 109295966

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-2-9-19-16-20-11-8-14(21-16)15(22)18-10-7-12-3-5-13(17)6-4-12/h2-6,8,11H,1,7,9-10H2,(H,18,22)(H,19,20,21)
InChIKeyZXLGYXBXHPNJKX-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.70
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109295966) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109295966
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-2-9-19-16-20-11-8-14(21-16)15(22)18-10-7-12-3-5-13(17)6-4-12/h2-6,8,11H,1,7,9-10H2,(H,18,22)(H,19,20,21)
InChIKeyZXLGYXBXHPNJKX-UHFFFAOYSA-N
XLogP2.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.70
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

N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295997
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308380
2-(tert-butylamino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309788
N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
2-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296149
N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295989
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304200
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
2-[(4-chlorophenyl)methylamino]-N-propylpyrimidine-4-carboxamide
CID 109294953
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305390
N-(4-chlorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307802
2-[2-(4-chlorophenyl)ethylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303449

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109295966) is N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is ZXLGYXBXHPNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-2-9-19-16-20-11-8-14(21-16)15(22)18-10-7-12-3-5-13(17)6-4-12/h2-6,8,11H,1,7,9-10H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).