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

C16H16Cl2N4O — CID 109295997

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N4O/c1-2-7-20-16-21-9-6-14(22-16)15(23)19-8-5-11-3-4-12(17)10-13(11)18/h2-4,6,9-10H,1,5,7-8H2,(H,19,23)(H,20,21,22)
InChIKeyPZKHPGZJOLPHLX-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.35
Rot. Bonds7

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109295997) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109295997
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N4O/c1-2-7-20-16-21-9-6-14(22-16)15(23)19-8-5-11-3-4-12(17)10-13(11)18/h2-4,6,9-10H,1,5,7-8H2,(H,19,23)(H,20,21,22)
InChIKeyPZKHPGZJOLPHLX-UHFFFAOYSA-N
XLogP3.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.35
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-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295966
N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303478
N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295989
N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109296032
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-2-carboxamide
CID 62233257
2-(tert-butylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109332615
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)pyridine-2-carboxamide
CID 109205915
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939761
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 62153413
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308380
2-N-[2-(2,4-dichlorophenyl)ethyl]-1-N-prop-2-enylcyclopropane-1,2-dicarboxamide
CID 109131098

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109295997) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1nccc(C(=O)NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is PZKHPGZJOLPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c1-2-7-20-16-21-9-6-14(22-16)15(23)19-8-5-11-3-4-12(17)10-13(11)18/h2-4,6,9-10H,1,5,7-8H2,(H,19,23)(H,20,21,22).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 351.24 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).