8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C12H11N5O2S — CID 137053145

IUPAC8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3csc(NCCO)n3)nccc12
InChIInChI=1S/C12H11N5O2S/c18-4-3-14-12-17-8(5-20-12)10-9-7(1-2-13-10)11(19)16-6-15-9/h1-2,5-6,18H,3-4H2,(H,14,17)(H,15,16,19)
InChIKeyXRPHXVGEHFIJLO-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.85
Rot. Bonds4

About 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053145) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053145
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3csc(NCCO)n3)nccc12
InChIInChI=1S/C12H11N5O2S/c18-4-3-14-12-17-8(5-20-12)10-9-7(1-2-13-10)11(19)16-6-15-9/h1-2,5-6,18H,3-4H2,(H,14,17)(H,15,16,19)
InChIKeyXRPHXVGEHFIJLO-UHFFFAOYSA-N
XLogP0.85
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053145) is 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-c3csc(NCCO)n3)nccc12.
What is the InChIKey of 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XRPHXVGEHFIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c18-4-3-14-12-17-8(5-20-12)10-9-7(1-2-13-10)11(19)16-6-15-9/h1-2,5-6,18H,3-4H2,(H,14,17)(H,15,16,19).
What are the key properties of 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 289.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).