4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine

C19H17ClN4 — CID 112879658

IUPAC4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H17ClN4/c1-2-11-21-17-13-18(22-16-10-6-9-15(20)12-16)24-19(23-17)14-7-4-3-5-8-14/h2-10,12-13H,1,11H2,(H2,21,22,23,24)
InChIKeyHLWXFCJOMLXEDI-UHFFFAOYSA-N
MW336.83 g/mol
LogP5.14
Rot. Bonds6

About 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 112879658) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID112879658
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H17ClN4/c1-2-11-21-17-13-18(22-16-10-6-9-15(20)12-16)24-19(23-17)14-7-4-3-5-8-14/h2-10,12-13H,1,11H2,(H2,21,22,23,24)
InChIKeyHLWXFCJOMLXEDI-UHFFFAOYSA-N
XLogP5.14
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.83
LogP ≤ 55.14
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

4-N-(3-methoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879665
4-N-(4-fluorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879656
2-phenyl-6-N-prop-2-enyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112879695
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879638
6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine
CID 3802142
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574
2-phenyl-N-prop-2-enyl-6-pyridin-2-ylpyrimidin-4-amine
CID 4533537
4-N-(2,4-dimethoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879673
4-N-(3-fluorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867796
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 112879658) is 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is HLWXFCJOMLXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-2-11-21-17-13-18(22-16-10-6-9-15(20)12-16)24-19(23-17)14-7-4-3-5-8-14/h2-10,12-13H,1,11H2,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 336.83 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 112879658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).