3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one

C21H21F2N5O3 — CID 122474012

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C)C2=O)c1F
InChIInChI=1S/C21H21F2N5O3/c1-11-13(10-26(2)25-11)14-6-15-12(8-24-14)9-28(21(29)27(15)3)20-18(22)16(30-4)7-17(31-5)19(20)23/h6-8,10H,9H2,1-5H3
InChIKeyKOCMBIKLUSRLCW-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.66
Rot. Bonds4

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474012) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID122474012
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C)C2=O)c1F
InChIInChI=1S/C21H21F2N5O3/c1-11-13(10-26(2)25-11)14-6-15-12(8-24-14)9-28(21(29)27(15)3)20-18(22)16(30-4)7-17(31-5)19(20)23/h6-8,10H,9H2,1-5H3
InChIKeyKOCMBIKLUSRLCW-UHFFFAOYSA-N
XLogP3.66
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474012) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C)C2=O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is KOCMBIKLUSRLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-11-13(10-26(2)25-11)14-6-15-12(8-24-14)9-28(21(29)27(15)3)20-18(22)16(30-4)7-17(31-5)19(20)23/h6-8,10H,9H2,1-5H3.
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 429.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).