3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid

C14H15N5O3S — CID 154909596

IUPAC3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid
SMILESNc1nc(CCCn2cnc3cccnc3c2=O)cs1.O=CO
InChIInChI=1S/C13H13N5OS.CH2O2/c14-13-17-9(7-20-13)3-2-6-18-8-16-10-4-1-5-15-11(10)12(18)19;2-1-3/h1,4-5,7-8H,2-3,6H2,(H2,14,17);1H,(H,2,3)
InChIKeyQZGZJQTXQMIXLF-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.16
Rot. Bonds4

About 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid

3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid (PubChem CID 154909596) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid.

Molecular Properties

Compound Name3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid
PubChem CID154909596
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid
SMILESNc1nc(CCCn2cnc3cccnc3c2=O)cs1.O=CO
InChIInChI=1S/C13H13N5OS.CH2O2/c14-13-17-9(7-20-13)3-2-6-18-8-16-10-4-1-5-15-11(10)12(18)19;2-1-3/h1,4-5,7-8H,2-3,6H2,(H2,14,17);1H,(H,2,3)
InChIKeyQZGZJQTXQMIXLF-UHFFFAOYSA-N
XLogP1.16
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid?
The IUPAC name of 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid (CID 154909596) is 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid.
What is the SMILES notation for 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid?
The canonical SMILES for 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid is Nc1nc(CCCn2cnc3cccnc3c2=O)cs1.O=CO.
What is the InChIKey of 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid?
The InChIKey is QZGZJQTXQMIXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS.CH2O2/c14-13-17-9(7-20-13)3-2-6-18-8-16-10-4-1-5-15-11(10)12(18)19;2-1-3/h1,4-5,7-8H,2-3,6H2,(H2,14,17);1H,(H,2,3).
What are the key properties of 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid?
3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid has a molecular weight of 333.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]pyrido[3,2-d]pyrimidin-4-one;formic acid is sourced from PubChem (CID 154909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).