1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea

C13H17N3O2 — CID 60812722

IUPAC1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C#CCCO)n1
InChIInChI=1S/C13H17N3O2/c1-10(2)14-13(18)16-12-8-5-7-11(15-12)6-3-4-9-17/h5,7-8,10,17H,4,9H2,1-2H3,(H2,14,15,16,18)
InChIKeyDWMDSFQRCFZOPX-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.35
Rot. Bonds3

About 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea

1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea (PubChem CID 60812722) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea
PubChem CID60812722
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C#CCCO)n1
InChIInChI=1S/C13H17N3O2/c1-10(2)14-13(18)16-12-8-5-7-11(15-12)6-3-4-9-17/h5,7-8,10,17H,4,9H2,1-2H3,(H2,14,15,16,18)
InChIKeyDWMDSFQRCFZOPX-UHFFFAOYSA-N
XLogP1.35
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]urea
CID 62699691
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylcyclohexane-1-carboxamide
CID 106828195
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]piperidine-1-carboxamide
CID 79155648
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
CID 79157673
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60803551
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrazole-3-carboxamide
CID 103121241
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 83137597
1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
CID 60814714
5-chloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]furan-2-carboxamide
CID 60804070
4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
CID 60804249
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60803894
3-[6-(propan-2-ylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114811711

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea (CID 60812722) is 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(C#CCCO)n1.
What is the InChIKey of 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea?
The InChIKey is DWMDSFQRCFZOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(2)14-13(18)16-12-8-5-7-11(15-12)6-3-4-9-17/h5,7-8,10,17H,4,9H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea?
1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea has a molecular weight of 247.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 60812722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).