3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one

C9H13N5O2 — CID 79374885

IUPAC3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCCN=[N+]=[N-]
InChIInChI=1S/C9H13N5O2/c1-7-6-8(15)14(9(12-7)16-2)5-3-4-11-13-10/h6H,3-5H2,1-2H3
InChIKeyCKIJCDHOPOGVGP-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.26
Rot. Bonds5

About 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one

3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374885) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374885
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCCN=[N+]=[N-]
InChIInChI=1S/C9H13N5O2/c1-7-6-8(15)14(9(12-7)16-2)5-3-4-11-13-10/h6H,3-5H2,1-2H3
InChIKeyCKIJCDHOPOGVGP-UHFFFAOYSA-N
XLogP1.26
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366215
3-[3-(3-aminopyrazol-1-yl)propyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79366661
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370631
3-[2-(3-ethoxypropylamino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374487
2-methoxy-6-methyl-3-[2-(3-methylbutylamino)ethyl]pyrimidin-4-one
CID 79374334
2-methoxy-3-[2-(2-methoxyphenoxy)ethyl]-6-methylpyrimidin-4-one
CID 79370736
2-methoxy-6-methyl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 79375277
3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79374027
ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
CID 79375094
2-methoxy-6-methyl-3-[(3-methylimidazol-4-yl)methyl]pyrimidin-4-one
CID 79376210
3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370476
3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374119

Frequently Asked Questions

What is the IUPAC name of 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one (CID 79374885) is 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CCCN=[N+]=[N-].
What is the InChIKey of 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is CKIJCDHOPOGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-7-6-8(15)14(9(12-7)16-2)5-3-4-11-13-10/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one?
3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 223.24 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).