N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide

C14H12Cl2N4O — CID 109248027

IUPACN-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
SMILESC=CCNc1ncc(C(=O)Nc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N4O/c1-2-5-17-14-18-7-9(8-19-14)13(21)20-12-4-3-10(15)6-11(12)16/h2-4,6-8H,1,5H2,(H,20,21)(H,17,18,19)
InChIKeyIVPITCPKVZBFSM-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.63
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide

N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide (PubChem CID 109248027) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
PubChem CID109248027
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC NameN-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
SMILESC=CCNc1ncc(C(=O)Nc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N4O/c1-2-5-17-14-18-7-9(8-19-14)13(21)20-12-4-3-10(15)6-11(12)16/h2-4,6-8H,1,5H2,(H,20,21)(H,17,18,19)
InChIKeyIVPITCPKVZBFSM-UHFFFAOYSA-N
XLogP3.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.63
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-dichlorophenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224323
2-(4-chloroanilino)-N-(2,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268911
N-(2,4-dichlorophenyl)-2-(2,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270543
N-(3-methylphenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
CID 109247938
N-(2-methoxyphenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
CID 109247975
2-(2,4-dichloroanilino)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109267339
2-(2,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266433
N-(4-chloro-2-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224263
N-(2,4-dichlorophenyl)-6-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109153838
5-chloro-N-prop-2-enylpyrimidin-2-amine
CID 79555505
5-N-(2,5-dichlorophenyl)-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101895
2-(tert-butylamino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109263001

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide (CID 109248027) is N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide is C=CCNc1ncc(C(=O)Nc2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide?
The InChIKey is IVPITCPKVZBFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-2-5-17-14-18-7-9(8-19-14)13(21)20-12-4-3-10(15)6-11(12)16/h2-4,6-8H,1,5H2,(H,20,21)(H,17,18,19).
What are the key properties of N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide?
N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide has a molecular weight of 323.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).