7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one

C19H19F3N4O4 — CID 58093197

IUPAC7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)C(F)(F)F)n2)cc1OC
InChIInChI=1S/C19H19F3N4O4/c1-26-9-24-12-7-11(10-4-5-13(29-2)14(6-10)30-3)25-17(16(12)18(26)28)23-8-15(27)19(20,21)22/h4-7,9,15,27H,8H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyODPDOKXPRBMEQY-OAHLLOKOSA-N
MW424.38 g/mol
LogP2.35
Rot. Bonds6

About 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one

7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 58093197) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID58093197
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)C(F)(F)F)n2)cc1OC
InChIInChI=1S/C19H19F3N4O4/c1-26-9-24-12-7-11(10-4-5-13(29-2)14(6-10)30-3)25-17(16(12)18(26)28)23-8-15(27)19(20,21)22/h4-7,9,15,27H,8H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyODPDOKXPRBMEQY-OAHLLOKOSA-N
XLogP2.35
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 58093197) is 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)C(F)(F)F)n2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ODPDOKXPRBMEQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-26-9-24-12-7-11(10-4-5-13(29-2)14(6-10)30-3)25-17(16(12)18(26)28)23-8-15(27)19(20,21)22/h4-7,9,15,27H,8H2,1-3H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 424.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 58093197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).