2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C12H17N3O2 — CID 136941471

IUPAC2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCOC2)nc2c1CCNC2
InChIInChI=1S/C12H17N3O2/c16-12-9-3-4-13-6-10(9)14-11(15-12)8-2-1-5-17-7-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyNQHGULCEJITFHE-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.31
Rot. Bonds1

About 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941471) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941471
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCOC2)nc2c1CCNC2
InChIInChI=1S/C12H17N3O2/c16-12-9-3-4-13-6-10(9)14-11(15-12)8-2-1-5-17-7-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyNQHGULCEJITFHE-UHFFFAOYSA-N
XLogP0.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4-methyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136067475
4-methyl-2-(oxan-3-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136067477
2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136067478
4-ethyl-5-methyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136067481
2,4-dimethyl-5-[1-(oxan-3-ylmethylamino)ethyl]-1H-pyrimidin-6-one
CID 136082020
2-Methyl-7-(oxane-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136102640
2-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136234008
4-methyl-5-[2-(methylamino)ethyl]-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 136314907
5-(2-aminoethyl)-4-methyl-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 136322868
2-(2-ethoxyethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136745823
2-(Oxan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941233
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941594

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941471) is 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCOC2)nc2c1CCNC2.
What is the InChIKey of 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NQHGULCEJITFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12-9-3-4-13-6-10(9)14-11(15-12)8-2-1-5-17-7-8/h8,13H,1-7H2,(H,14,15,16).
What are the key properties of 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).