5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one

C26H24F3N5O3 — CID 142383030

IUPAC5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2cc3c(N[C@H](C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)nc(C)nc3cc2C)ccc1=O
InChIInChI=1S/C26H24F3N5O3/c1-5-33-13-17(6-7-24(33)35)21-12-22-23(8-14(21)2)31-16(4)32-25(22)30-15(3)18-9-19(26(27,28)29)11-20(10-18)34(36)37/h6-13,15H,5H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyXYWUPOZNRGBTFJ-OAHLLOKOSA-N
MW511.50 g/mol
LogP6.20
Rot. Bonds6

About 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one

5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one (PubChem CID 142383030) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
PubChem CID142383030
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2cc3c(N[C@H](C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)nc(C)nc3cc2C)ccc1=O
InChIInChI=1S/C26H24F3N5O3/c1-5-33-13-17(6-7-24(33)35)21-12-22-23(8-14(21)2)31-16(4)32-25(22)30-15(3)18-9-19(26(27,28)29)11-20(10-18)34(36)37/h6-13,15H,5H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyXYWUPOZNRGBTFJ-OAHLLOKOSA-N
XLogP6.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.20
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'}

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Related Compounds

6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 168867451
7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine
CID 172696423
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
CID 158999904
6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720
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-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172732253
2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172858439
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266203
6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 172843455
9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 174206517

Frequently Asked Questions

What is the IUPAC name of 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one?
The IUPAC name of 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one (CID 142383030) is 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one.
What is the SMILES notation for 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one?
The canonical SMILES for 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one is CCn1cc(-c2cc3c(N[C@H](C)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)nc(C)nc3cc2C)ccc1=O.
What is the InChIKey of 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one?
The InChIKey is XYWUPOZNRGBTFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-5-33-13-17(6-7-24(33)35)21-12-22-23(8-14(21)2)31-16(4)32-25(22)30-15(3)18-9-19(26(27,28)29)11-20(10-18)34(36)37/h6-13,15H,5H2,1-4H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one?
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one has a molecular weight of 511.50 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one is sourced from PubChem (CID 142383030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).