3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one

C14H17N3O2 — CID 75500966

IUPAC3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1CC1(O)CCCCC1
InChIInChI=1S/C14H17N3O2/c18-13-11-4-7-15-8-12(11)16-10-17(13)9-14(19)5-2-1-3-6-14/h4,7-8,10,19H,1-3,5-6,9H2
InChIKeyXATHKCQWSKIZFX-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.49
Rot. Bonds2

About 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one

3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 75500966) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID75500966
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1CC1(O)CCCCC1
InChIInChI=1S/C14H17N3O2/c18-13-11-4-7-15-8-12(11)16-10-17(13)9-14(19)5-2-1-3-6-14/h4,7-8,10,19H,1-3,5-6,9H2
InChIKeyXATHKCQWSKIZFX-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one (CID 75500966) is 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1CC1(O)CCCCC1.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XATHKCQWSKIZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-13-11-4-7-15-8-12(11)16-10-17(13)9-14(19)5-2-1-3-6-14/h4,7-8,10,19H,1-3,5-6,9H2.
What are the key properties of 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 259.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 75500966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).