2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one

C13H15FN4O2 — CID 136988046

IUPAC2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CCO)c1cc2c(=O)[nH]c(C3(F)CC3)nc2cn1
InChIInChI=1S/C13H15FN4O2/c1-18(4-5-19)10-6-8-9(7-15-10)16-12(17-11(8)20)13(14)2-3-13/h6-7,19H,2-5H2,1H3,(H,16,17,20)
InChIKeyJYJYWGWSDRVAIT-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.71
Rot. Bonds4

About 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one

2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136988046) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136988046
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CCO)c1cc2c(=O)[nH]c(C3(F)CC3)nc2cn1
InChIInChI=1S/C13H15FN4O2/c1-18(4-5-19)10-6-8-9(7-15-10)16-12(17-11(8)20)13(14)2-3-13/h6-7,19H,2-5H2,1H3,(H,16,17,20)
InChIKeyJYJYWGWSDRVAIT-UHFFFAOYSA-N
XLogP0.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136988046) is 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(CCO)c1cc2c(=O)[nH]c(C3(F)CC3)nc2cn1.
What is the InChIKey of 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JYJYWGWSDRVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-18(4-5-19)10-6-8-9(7-15-10)16-12(17-11(8)20)13(14)2-3-13/h6-7,19H,2-5H2,1H3,(H,16,17,20).
What are the key properties of 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 278.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136988046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).