6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid

C36H38BClN6O4P2 — CID 158464062

IUPAC6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid
SMILESCP(C)(=O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.CP(C)(=O)c1ccc(Nc2cc(Cl)ncn2)cc1.OB(O)c1ccccc1
InChIInChI=1S/C18H18N3OP.C12H13ClN3OP.C6H7BO2/c1-23(2,22)16-10-8-15(9-11-16)21-18-12-17(19-13-20-18)14-6-4-3-5-7-14;1-18(2,17)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,19,20,21);3-8H,1-2H3,(H,14,15,16);1-5,8-9H
InChIKeyHFNLZCMFDPGTKH-UHFFFAOYSA-N
MW726.95 g/mol
LogP6.62
Rot. Bonds8

About 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid

6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid (PubChem CID 158464062) has the molecular formula C36H38BClN6O4P2 and a molecular weight of 726.95 g/mol. Its IUPAC name is 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid.

Molecular Properties

Compound Name6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid
PubChem CID158464062
Molecular FormulaC36H38BClN6O4P2
Molecular Weight726.95 g/mol
Exact Mass726.22
IUPAC Name6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid
SMILESCP(C)(=O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.CP(C)(=O)c1ccc(Nc2cc(Cl)ncn2)cc1.OB(O)c1ccccc1
InChIInChI=1S/C18H18N3OP.C12H13ClN3OP.C6H7BO2/c1-23(2,22)16-10-8-15(9-11-16)21-18-12-17(19-13-20-18)14-6-4-3-5-7-14;1-18(2,17)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,19,20,21);3-8H,1-2H3,(H,14,15,16);1-5,8-9H
InChIKeyHFNLZCMFDPGTKH-UHFFFAOYSA-N
XLogP6.62
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
CID 159565009
6-chloro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 63548572
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
6-chloro-N-phenylpyrimidin-4-amine;hydrochloride
CID 86673656
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
N-[2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 25138206
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-6-phenylpyrimidin-4-amine
CID 108779659

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid?
The IUPAC name of 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid (CID 158464062) is 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid.
What is the SMILES notation for 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid?
The canonical SMILES for 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid is CP(C)(=O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.CP(C)(=O)c1ccc(Nc2cc(Cl)ncn2)cc1.OB(O)c1ccccc1.
What is the InChIKey of 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid?
The InChIKey is HFNLZCMFDPGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3OP.C12H13ClN3OP.C6H7BO2/c1-23(2,22)16-10-8-15(9-11-16)21-18-12-17(19-13-20-18)14-6-4-3-5-7-14;1-18(2,17)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,19,20,21);3-8H,1-2H3,(H,14,15,16);1-5,8-9H.
What are the key properties of 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid?
6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid has a molecular weight of 726.95 g/mol, XLogP of 6.62, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-dimethylphosphorylphenyl)pyrimidin-4-amine;N-(4-dimethylphosphorylphenyl)-6-phenylpyrimidin-4-amine;phenylboronic acid is sourced from PubChem (CID 158464062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).