1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea

C12H15N3O2 — CID 164629783

IUPAC1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
SMILESC#CC[C@@H](CO)NC(=O)Nc1cccc(C)n1
InChIInChI=1S/C12H15N3O2/c1-3-5-10(8-16)14-12(17)15-11-7-4-6-9(2)13-11/h1,4,6-7,10,16H,5,8H2,2H3,(H2,13,14,15,17)/t10-/m0/s1
InChIKeyQXOCZKWSNFPDRD-JTQLQIEISA-N
MW233.27 g/mol
LogP0.90
Rot. Bonds4

About 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea

1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea (PubChem CID 164629783) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
PubChem CID164629783
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
SMILESC#CC[C@@H](CO)NC(=O)Nc1cccc(C)n1
InChIInChI=1S/C12H15N3O2/c1-3-5-10(8-16)14-12(17)15-11-7-4-6-9(2)13-11/h1,4,6-7,10,16H,5,8H2,2H3,(H2,13,14,15,17)/t10-/m0/s1
InChIKeyQXOCZKWSNFPDRD-JTQLQIEISA-N
XLogP0.90
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea (CID 164629783) is 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea is C#CC[C@@H](CO)NC(=O)Nc1cccc(C)n1.
What is the InChIKey of 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is QXOCZKWSNFPDRD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-5-10(8-16)14-12(17)15-11-7-4-6-9(2)13-11/h1,4,6-7,10,16H,5,8H2,2H3,(H2,13,14,15,17)/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 233.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypent-4-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 164629783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).