1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea

C12H14N4O — CID 99789978

IUPAC1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea
SMILESCC#CCNC(=O)Nc1cnc(C2CC2)nc1
InChIInChI=1S/C12H14N4O/c1-2-3-6-13-12(17)16-10-7-14-11(15-8-10)9-4-5-9/h7-9H,4-6H2,1H3,(H2,13,16,17)
InChIKeyHSLWDHZPLGZVJO-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.50
Rot. Bonds3

About 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea

1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea (PubChem CID 99789978) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea
PubChem CID99789978
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea
SMILESCC#CCNC(=O)Nc1cnc(C2CC2)nc1
InChIInChI=1S/C12H14N4O/c1-2-3-6-13-12(17)16-10-7-14-11(15-8-10)9-4-5-9/h7-9H,4-6H2,1H3,(H2,13,16,17)
InChIKeyHSLWDHZPLGZVJO-UHFFFAOYSA-N
XLogP1.50
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopropylpyrimidin-5-yl)-3-(2-hydroxypentyl)urea
CID 111474647
1-cyclopropyl-3-(2-cyclopropylpyrimidin-5-yl)urea
CID 71933502
1-(2-cyclopropylpyrimidin-5-yl)-3-[(1-methoxycyclobutyl)methyl]urea
CID 86785616
1-(2-cyclopropylpyrimidin-5-yl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111474640
1-(2-cyclopropylpyrimidin-5-yl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926319
1-(2-cyclopropylpyrimidin-5-yl)-3-thiophen-3-ylurea
CID 99833511
1-(2-cyclopropylpyrimidin-5-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453468
1-(2-cyclopropylpyrimidin-5-yl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111443293
1-(2-cyclopropylpyrimidin-5-yl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111453473
1-(2-cyclopropylpyrimidin-5-yl)-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]urea
CID 111474644
1-(2-cyclopropylpyrimidin-5-yl)-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 86792399
1-(2-cyclopropylpyrimidin-5-yl)-3-(2-hydroxy-2-naphthalen-2-ylethyl)urea
CID 111111338

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea?
The IUPAC name of 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea (CID 99789978) is 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea?
The canonical SMILES for 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea is CC#CCNC(=O)Nc1cnc(C2CC2)nc1.
What is the InChIKey of 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea?
The InChIKey is HSLWDHZPLGZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-3-6-13-12(17)16-10-7-14-11(15-8-10)9-4-5-9/h7-9H,4-6H2,1H3,(H2,13,16,17).
What are the key properties of 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea?
1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea has a molecular weight of 230.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-(2-cyclopropylpyrimidin-5-yl)urea is sourced from PubChem (CID 99789978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).