7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one

C24H24N4O4 — CID 58093032

IUPAC7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C24H24N4O4/c1-28-14-26-18-12-17(16-9-10-20(31-2)21(11-16)32-3)27-23(22(18)24(28)30)25-13-19(29)15-7-5-4-6-8-15/h4-12,14,19,29H,13H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyHOGMAJKUXFEXFS-LJQANCHMSA-N
MW432.48 g/mol
LogP3.16
Rot. Bonds7

About 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one

7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 58093032) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID58093032
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C24H24N4O4/c1-28-14-26-18-12-17(16-9-10-20(31-2)21(11-16)32-3)27-23(22(18)24(28)30)25-13-19(29)15-7-5-4-6-8-15/h4-12,14,19,29H,13H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyHOGMAJKUXFEXFS-LJQANCHMSA-N
XLogP3.16
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.16
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)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 58093032) is 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)c3ccccc3)n2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HOGMAJKUXFEXFS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-28-14-26-18-12-17(16-9-10-20(31-2)21(11-16)32-3)27-23(22(18)24(28)30)25-13-19(29)15-7-5-4-6-8-15/h4-12,14,19,29H,13H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 432.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 58093032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).