6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

C21H24F3N4OP — CID 167166014

IUPAC6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P(C)(C)=O)c(N)cc2n1
InChIInChI=1S/C21H24F3N4OP/c1-11-14(7-6-8-16(11)21(22,23)24)12(2)26-20-15-9-19(30(4,5)29)17(25)10-18(15)27-13(3)28-20/h6-10,12H,25H2,1-5H3,(H,26,27,28)/t12-/m1/s1
InChIKeyBUWHBBVLVJVWHT-GFCCVEGCSA-N
MW436.42 g/mol
LogP5.27
Rot. Bonds4

About 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (PubChem CID 167166014) has the molecular formula C21H24F3N4OP and a molecular weight of 436.42 g/mol. Its IUPAC name is 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
PubChem CID167166014
Molecular FormulaC21H24F3N4OP
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P(C)(C)=O)c(N)cc2n1
InChIInChI=1S/C21H24F3N4OP/c1-11-14(7-6-8-16(11)21(22,23)24)12(2)26-20-15-9-19(30(4,5)29)17(25)10-18(15)27-13(3)28-20/h6-10,12H,25H2,1-5H3,(H,26,27,28)/t12-/m1/s1
InChIKeyBUWHBBVLVJVWHT-GFCCVEGCSA-N
XLogP5.27
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine
CID 164579104
N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 175261810
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
CID 167153966
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
CID 172679319
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
CID 175374887

Frequently Asked Questions

What is the IUPAC name of 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The IUPAC name of 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (CID 167166014) is 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.
What is the SMILES notation for 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The canonical SMILES for 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P(C)(C)=O)c(N)cc2n1.
What is the InChIKey of 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The InChIKey is BUWHBBVLVJVWHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24F3N4OP/c1-11-14(7-6-8-16(11)21(22,23)24)12(2)26-20-15-9-19(30(4,5)29)17(25)10-18(15)27-13(3)28-20/h6-10,12H,25H2,1-5H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine has a molecular weight of 436.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is sourced from PubChem (CID 167166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).