2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one

C19H18F3N5O3 — CID 70111398

IUPAC2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCCCn1c(=O)ccc2cnc(Nc3ccc(C(F)(F)F)c([N+](=O)[O-])c3)nc21
InChIInChI=1S/C19H18F3N5O3/c1-2-3-4-9-26-16(28)8-5-12-11-23-18(25-17(12)26)24-13-6-7-14(19(20,21)22)15(10-13)27(29)30/h5-8,10-11H,2-4,9H2,1H3,(H,23,24,25)
InChIKeyXXHXHUOVINXIMJ-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one

2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 70111398) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one
PubChem CID70111398
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCCCn1c(=O)ccc2cnc(Nc3ccc(C(F)(F)F)c([N+](=O)[O-])c3)nc21
InChIInChI=1S/C19H18F3N5O3/c1-2-3-4-9-26-16(28)8-5-12-11-23-18(25-17(12)26)24-13-6-7-14(19(20,21)22)15(10-13)27(29)30/h5-8,10-11H,2-4,9H2,1H3,(H,23,24,25)
InChIKeyXXHXHUOVINXIMJ-UHFFFAOYSA-N
XLogP4.65
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one (CID 70111398) is 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one is CCCCCn1c(=O)ccc2cnc(Nc3ccc(C(F)(F)F)c([N+](=O)[O-])c3)nc21.
What is the InChIKey of 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XXHXHUOVINXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-2-3-4-9-26-16(28)8-5-12-11-23-18(25-17(12)26)24-13-6-7-14(19(20,21)22)15(10-13)27(29)30/h5-8,10-11H,2-4,9H2,1H3,(H,23,24,25).
What are the key properties of 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one?
2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 421.38 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).