6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C22H24F3N4O4P — CID 163592646

IUPAC6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3C)c2cc1P(C)(C)=O
InChIInChI=1S/C22H24F3N4O4P/c1-11-15(7-14(29(30)31)8-17(11)22(23,24)25)12(2)26-21-16-9-20(34(5,6)32)19(33-4)10-18(16)27-13(3)28-21/h7-10,12H,1-6H3,(H,26,27,28)/t12-/m1/s1
InChIKeyGQUCUPYSZWOUBO-GFCCVEGCSA-N
MW496.43 g/mol
LogP5.60
Rot. Bonds6

About 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 163592646) has the molecular formula C22H24F3N4O4P and a molecular weight of 496.43 g/mol. Its IUPAC name is 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID163592646
Molecular FormulaC22H24F3N4O4P
Molecular Weight496.43 g/mol
Exact Mass496.15
IUPAC Name6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3C)c2cc1P(C)(C)=O
InChIInChI=1S/C22H24F3N4O4P/c1-11-15(7-14(29(30)31)8-17(11)22(23,24)25)12(2)26-21-16-9-20(34(5,6)32)19(33-4)10-18(16)27-13(3)28-21/h7-10,12H,1-6H3,(H,26,27,28)/t12-/m1/s1
InChIKeyGQUCUPYSZWOUBO-GFCCVEGCSA-N
XLogP5.60
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
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
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
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
N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 155520201
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
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-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158

Frequently Asked Questions

What is the IUPAC name of 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 163592646) is 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3C)c2cc1P(C)(C)=O.
What is the InChIKey of 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is GQUCUPYSZWOUBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H24F3N4O4P/c1-11-15(7-14(29(30)31)8-17(11)22(23,24)25)12(2)26-21-16-9-20(34(5,6)32)19(33-4)10-18(16)27-13(3)28-21/h7-10,12H,1-6H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 496.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 163592646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).