1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea

C11H13N3O2 — CID 164633737

IUPAC1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
SMILESC#C[C@H](CO)NC(=O)Nc1cccc(C)n1
InChIInChI=1S/C11H13N3O2/c1-3-9(7-15)13-11(16)14-10-6-4-5-8(2)12-10/h1,4-6,9,15H,7H2,2H3,(H2,12,13,14,16)/t9-/m1/s1
InChIKeyAPMQSHXPPWFLMP-SECBINFHSA-N
MW219.24 g/mol
LogP0.51
Rot. Bonds3

About 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea

1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea (PubChem CID 164633737) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
PubChem CID164633737
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea
SMILESC#C[C@H](CO)NC(=O)Nc1cccc(C)n1
InChIInChI=1S/C11H13N3O2/c1-3-9(7-15)13-11(16)14-10-6-4-5-8(2)12-10/h1,4-6,9,15H,7H2,2H3,(H2,12,13,14,16)/t9-/m1/s1
InChIKeyAPMQSHXPPWFLMP-SECBINFHSA-N
XLogP0.51
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.51
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-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea (CID 164633737) is 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea is C#C[C@H](CO)NC(=O)Nc1cccc(C)n1.
What is the InChIKey of 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is APMQSHXPPWFLMP-SECBINFHSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-9(7-15)13-11(16)14-10-6-4-5-8(2)12-10/h1,4-6,9,15H,7H2,2H3,(H2,12,13,14,16)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea?
1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 219.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxybut-3-yn-2-yl]-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 164633737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).