2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C12H13N3O3 — CID 165178715

IUPAC2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(O[C@H]3CCOC3)cc2c(=O)[nH]1
InChIInChI=1S/C12H13N3O3/c1-7-14-10-5-13-11(4-9(10)12(16)15-7)18-8-2-3-17-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,15,16)/t8-/m0/s1
InChIKeyBFQSKOXPZQFXRU-QMMMGPOBSA-N
MW247.25 g/mol
LogP0.79
Rot. Bonds2

About 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165178715) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID165178715
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(O[C@H]3CCOC3)cc2c(=O)[nH]1
InChIInChI=1S/C12H13N3O3/c1-7-14-10-5-13-11(4-9(10)12(16)15-7)18-8-2-3-17-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,15,16)/t8-/m0/s1
InChIKeyBFQSKOXPZQFXRU-QMMMGPOBSA-N
XLogP0.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 165178715) is 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2cnc(O[C@H]3CCOC3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BFQSKOXPZQFXRU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-14-10-5-13-11(4-9(10)12(16)15-7)18-8-2-3-17-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 247.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3S)-oxolan-3-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165178715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).