N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine

C19H19ClF3N4OP — CID 175527158

IUPACN-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2Cl)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C19H19ClF3N4OP/c1-10(12-6-5-7-14(17(12)20)19(21,22)23)25-18-13-8-16(29(3,4)28)24-9-15(13)26-11(2)27-18/h5-10H,1-4H3,(H,25,26,27)
InChIKeyIXBUDPBEDIVKAR-UHFFFAOYSA-N
MW442.81 g/mol
LogP5.43
Rot. Bonds4

About N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine

N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 175527158) has the molecular formula C19H19ClF3N4OP and a molecular weight of 442.81 g/mol. Its IUPAC name is N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID175527158
Molecular FormulaC19H19ClF3N4OP
Molecular Weight442.81 g/mol
Exact Mass442.09
IUPAC NameN-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2Cl)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C19H19ClF3N4OP/c1-10(12-6-5-7-14(17(12)20)19(21,22)23)25-18-13-8-16(29(3,4)28)24-9-15(13)26-11(2)27-18/h5-10H,1-4H3,(H,25,26,27)
InChIKeyIXBUDPBEDIVKAR-UHFFFAOYSA-N
XLogP5.43
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.81
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864
N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 166073130
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 174191061
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 174191198
1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine (CID 175527158) is N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2Cl)c2cc(P(C)(C)=O)ncc2n1.
What is the InChIKey of N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is IXBUDPBEDIVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N4OP/c1-10(12-6-5-7-14(17(12)20)19(21,22)23)25-18-13-8-16(29(3,4)28)24-9-15(13)26-11(2)27-18/h5-10H,1-4H3,(H,25,26,27).
What are the key properties of N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 442.81 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175527158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).