6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

C18H15BrF3N5O3 — CID 165179302

IUPAC6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(=O)n(C)c2n1
InChIInChI=1S/C18H15BrF3N5O3/c1-8(10-4-11(18(20,21)22)6-12(5-10)27(29)30)23-15-13-7-14(19)17(28)26(3)16(13)25-9(2)24-15/h4-8H,1-3H3,(H,23,24,25)/t8-/m1/s1
InChIKeyXSRIOZWYHUMEMP-MRVPVSSYSA-N
MW486.25 g/mol
LogP4.50
Rot. Bonds4

About 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 165179302) has the molecular formula C18H15BrF3N5O3 and a molecular weight of 486.25 g/mol. Its IUPAC name is 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID165179302
Molecular FormulaC18H15BrF3N5O3
Molecular Weight486.25 g/mol
Exact Mass485.03
IUPAC Name6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(=O)n(C)c2n1
InChIInChI=1S/C18H15BrF3N5O3/c1-8(10-4-11(18(20,21)22)6-12(5-10)27(29)30)23-15-13-7-14(19)17(28)26(3)16(13)25-9(2)24-15/h4-8H,1-3H3,(H,23,24,25)/t8-/m1/s1
InChIKeyXSRIOZWYHUMEMP-MRVPVSSYSA-N
XLogP4.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.25
LogP ≤ 54.50
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-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
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
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365693
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
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266203
tert-butyl 2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162513095
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
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 165179302) is 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(=O)n(C)c2n1.
What is the InChIKey of 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XSRIOZWYHUMEMP-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O3/c1-8(10-4-11(18(20,21)22)6-12(5-10)27(29)30)23-15-13-7-14(19)17(28)26(3)16(13)25-9(2)24-15/h4-8H,1-3H3,(H,23,24,25)/t8-/m1/s1.
What are the key properties of 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 486.25 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 165179302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).