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

C21H21F2N5O3 — CID 122474023

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccn(C)n3)cc21
InChIInChI=1S/C21H21F2N5O3/c1-5-27-15-8-14(13-6-7-26(2)25-13)24-10-12(15)11-28(21(27)29)20-18(22)16(30-3)9-17(31-4)19(20)23/h6-10H,5,11H2,1-4H3
InChIKeyVGWVBGUWLJPSFJ-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.74
Rot. Bonds5

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474023) 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)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID122474023
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccn(C)n3)cc21
InChIInChI=1S/C21H21F2N5O3/c1-5-27-15-8-14(13-6-7-26(2)25-13)24-10-12(15)11-28(21(27)29)20-18(22)16(30-3)9-17(31-4)19(20)23/h6-10H,5,11H2,1-4H3
InChIKeyVGWVBGUWLJPSFJ-UHFFFAOYSA-N
XLogP3.74
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.74
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)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474023) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccn(C)n3)cc21.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is VGWVBGUWLJPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-5-27-15-8-14(13-6-7-26(2)25-13)24-10-12(15)11-28(21(27)29)20-18(22)16(30-3)9-17(31-4)19(20)23/h6-10H,5,11H2,1-4H3.
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 429.43 g/mol, XLogP of 3.74, 5 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)-1-ethyl-7-(1-methylpyrazol-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).