1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea

C13H21N3O2 — CID 47076624

IUPAC1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea
SMILESCC(C)(C)C(CCO)NC(=O)Nc1ccncc1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)11(6-9-17)16-12(18)15-10-4-7-14-8-5-10/h4-5,7-8,11,17H,6,9H2,1-3H3,(H2,14,15,16,18)
InChIKeyVIGGTSKQFVAIHZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.00
Rot. Bonds4

About 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea

1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea (PubChem CID 47076624) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea
PubChem CID47076624
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea
SMILESCC(C)(C)C(CCO)NC(=O)Nc1ccncc1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)11(6-9-17)16-12(18)15-10-4-7-14-8-5-10/h4-5,7-8,11,17H,6,9H2,1-3H3,(H2,14,15,16,18)
InChIKeyVIGGTSKQFVAIHZ-UHFFFAOYSA-N
XLogP2.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea?
The IUPAC name of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea (CID 47076624) is 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea.
What is the SMILES notation for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea?
The canonical SMILES for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea is CC(C)(C)C(CCO)NC(=O)Nc1ccncc1.
What is the InChIKey of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea?
The InChIKey is VIGGTSKQFVAIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)11(6-9-17)16-12(18)15-10-4-7-14-8-5-10/h4-5,7-8,11,17H,6,9H2,1-3H3,(H2,14,15,16,18).
What are the key properties of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea?
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea has a molecular weight of 251.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-pyridin-4-ylurea is sourced from PubChem (CID 47076624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).