6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one

C7H8N4O — CID 176913214

IUPAC6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one
SMILESCC#CNc1cnc(=O)[nH]c1N
InChIInChI=1S/C7H8N4O/c1-2-3-9-5-4-10-7(12)11-6(5)8/h4,9H,1H3,(H3,8,10,11,12)
InChIKeyJHFCXGDVZZEQAI-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.26
Rot. Bonds1

About 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one

6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one (PubChem CID 176913214) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one
PubChem CID176913214
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one
SMILESCC#CNc1cnc(=O)[nH]c1N
InChIInChI=1S/C7H8N4O/c1-2-3-9-5-4-10-7(12)11-6(5)8/h4,9H,1H3,(H3,8,10,11,12)
InChIKeyJHFCXGDVZZEQAI-UHFFFAOYSA-N
XLogP-0.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-methyl-1H-pyrimidin-2-one;fluoromethane
CID 142546478
6-amino-5-methoxy-1H-pyrimidin-2-one
CID 15422742
6-amino-5-[(E)-3-aminoprop-1-enyl]-1H-pyrimidin-2-one
CID 18970222
6-amino-5-(2-trimethylsilylethynyl)-1H-pyrimidin-2-one
CID 156692417
methyl 3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 141076496
5-(2-aminoethylamino)-6-methyl-1H-pyrimidin-2-one
CID 117211408
6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid
CID 173262300
6-amino-5-bromo-1H-pyrimidin-2-one;6-amino-5-methyl-1H-pyrimidin-2-one
CID 158467141
6-amino-5-(difluoromethyl)-1H-pyrimidin-2-one
CID 23158405
6-amino-5-[2-tri(propan-2-yl)silylethynyl]-1H-pyrimidin-2-one
CID 156692419
5-(3-aminopropylamino)-6-methyl-1H-pyrimidin-2-one
CID 117211415
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid
CID 175506066

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one (CID 176913214) is 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one is CC#CNc1cnc(=O)[nH]c1N.
What is the InChIKey of 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one?
The InChIKey is JHFCXGDVZZEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-2-3-9-5-4-10-7(12)11-6(5)8/h4,9H,1H3,(H3,8,10,11,12).
What are the key properties of 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one?
6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one has a molecular weight of 164.17 g/mol, XLogP of -0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(prop-1-ynylamino)-1H-pyrimidin-2-one is sourced from PubChem (CID 176913214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).