8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C18H16ClF3N4O — CID 10157613

IUPAC8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCn1c(=O)ccc2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc21
InChIInChI=1S/C18H16ClF3N4O/c1-2-3-8-26-15(27)7-4-11-10-23-17(25-16(11)26)24-12-5-6-14(19)13(9-12)18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24,25)
InChIKeyYSZXYUBKQJFPGY-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.01
Rot. Bonds5

About 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10157613) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID10157613
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCn1c(=O)ccc2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc21
InChIInChI=1S/C18H16ClF3N4O/c1-2-3-8-26-15(27)7-4-11-10-23-17(25-16(11)26)24-12-5-6-14(19)13(9-12)18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24,25)
InChIKeyYSZXYUBKQJFPGY-UHFFFAOYSA-N
XLogP5.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 10157613) is 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCCCn1c(=O)ccc2cnc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc21.
What is the InChIKey of 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YSZXYUBKQJFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-2-3-8-26-15(27)7-4-11-10-23-17(25-16(11)26)24-12-5-6-14(19)13(9-12)18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24,25).
What are the key properties of 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 396.80 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-[4-chloro-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10157613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).