8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one

C25H20ClF2N5O2 — CID 139551919

IUPAC8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCCC(F)(F)CNc1ncc2cn(-c3ccc4oc(C)nc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H20ClF2N5O2/c1-3-25(27,28)13-30-24-29-11-16-12-33(18-8-9-20-19(10-18)31-14(2)35-20)23(34)21(22(16)32-24)15-4-6-17(26)7-5-15/h4-12H,3,13H2,1-2H3,(H,30,32)
InChIKeyZMAYAKQIJNPNLA-UHFFFAOYSA-N
MW495.92 g/mol
LogP6.01
Rot. Bonds6

About 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one

8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139551919) has the molecular formula C25H20ClF2N5O2 and a molecular weight of 495.92 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139551919
Molecular FormulaC25H20ClF2N5O2
Molecular Weight495.92 g/mol
Exact Mass495.13
IUPAC Name8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCCC(F)(F)CNc1ncc2cn(-c3ccc4oc(C)nc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H20ClF2N5O2/c1-3-25(27,28)13-30-24-29-11-16-12-33(18-8-9-20-19(10-18)31-14(2)35-20)23(34)21(22(16)32-24)15-4-6-17(26)7-5-15/h4-12H,3,13H2,1-2H3,(H,30,32)
InChIKeyZMAYAKQIJNPNLA-UHFFFAOYSA-N
XLogP6.01
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one (CID 139551919) is 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one is CCC(F)(F)CNc1ncc2cn(-c3ccc4oc(C)nc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ZMAYAKQIJNPNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O2/c1-3-25(27,28)13-30-24-29-11-16-12-33(18-8-9-20-19(10-18)31-14(2)35-20)23(34)21(22(16)32-24)15-4-6-17(26)7-5-15/h4-12H,3,13H2,1-2H3,(H,30,32).
What are the key properties of 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one?
8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 495.92 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(2,2-difluorobutylamino)-6-(2-methyl-1,3-benzoxazol-5-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139551919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).