6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one

C8H9N3O2 — CID 10899253

IUPAC6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(OC)nc(N)cc1=O
InChIInChI=1S/C8H9N3O2/c1-3-4-11-7(12)5-6(9)10-8(11)13-2/h1,5H,4,9H2,2H3
InChIKeyPCOUPTMJSUQRDZ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.53
Rot. Bonds2

About 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one

6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one (PubChem CID 10899253) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one
PubChem CID10899253
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(OC)nc(N)cc1=O
InChIInChI=1S/C8H9N3O2/c1-3-4-11-7(12)5-6(9)10-8(11)13-2/h1,5H,4,9H2,2H3
InChIKeyPCOUPTMJSUQRDZ-UHFFFAOYSA-N
XLogP-0.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one (CID 10899253) is 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one is C#CCn1c(OC)nc(N)cc1=O.
What is the InChIKey of 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is PCOUPTMJSUQRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-4-11-7(12)5-6(9)10-8(11)13-2/h1,5H,4,9H2,2H3.
What are the key properties of 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one?
6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 179.18 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methoxy-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 10899253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).