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

C19H16ClFN4 — CID 112933484

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C19H16ClFN4/c1-2-10-22-19-24-17(13-6-4-3-5-7-13)12-18(25-19)23-14-8-9-16(21)15(20)11-14/h2-9,11-12H,1,10H2,(H2,22,23,24,25)
InChIKeyBGDOAWFLBKICKF-UHFFFAOYSA-N
MW354.82 g/mol
LogP5.28
Rot. Bonds6

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

4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933484) has the molecular formula C19H16ClFN4 and a molecular weight of 354.82 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933484
Molecular FormulaC19H16ClFN4
Molecular Weight354.82 g/mol
Exact Mass354.10
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C19H16ClFN4/c1-2-10-22-19-24-17(13-6-4-3-5-7-13)12-18(25-19)23-14-8-9-16(21)15(20)11-14/h2-9,11-12H,1,10H2,(H2,22,23,24,25)
InChIKeyBGDOAWFLBKICKF-UHFFFAOYSA-N
XLogP5.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.82
LogP ≤ 55.28
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-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933289
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933524
2-N-[(4-fluorophenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933264
2-N-[2-(2-fluorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933276
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
4-N-(4-chlorophenyl)-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907997
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048
4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol
CID 69347260
4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879658
4-N-(4-fluorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879656
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933484) is 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is BGDOAWFLBKICKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4/c1-2-10-22-19-24-17(13-6-4-3-5-7-13)12-18(25-19)23-14-8-9-16(21)15(20)11-14/h2-9,11-12H,1,10H2,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 354.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).