1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea

C12H18ClN3O2 — CID 111630107

IUPAC1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3O2/c1-3-6-12(2,8-17)16-11(18)15-9-4-5-10(13)14-7-9/h4-5,7,17H,3,6,8H2,1-2H3,(H2,15,16,18)
InChIKeyAGSAKHPOQQMQGW-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.41
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea

1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea (PubChem CID 111630107) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
PubChem CID111630107
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3O2/c1-3-6-12(2,8-17)16-11(18)15-9-4-5-10(13)14-7-9/h4-5,7,17H,3,6,8H2,1-2H3,(H2,15,16,18)
InChIKeyAGSAKHPOQQMQGW-UHFFFAOYSA-N
XLogP2.41
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754119
1-(1-hydroxy-2-methylpentan-2-yl)-3-naphthalen-2-ylurea
CID 111925797
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111926711
1-(6-chloro-3-pyridinyl)-3-(4-methylphenyl)urea
CID 47433187
1-(2,4-difluorophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111430082
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111926171
1-(2-tert-butylphenyl)-3-[(2R)-1-hydroxy-2-methylpentan-2-yl]urea
CID 95972895
1-(2-chloro-4-methoxyphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754789
1-(4-fluoro-2-methylphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754450
1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647
1-[(2R)-1-hydroxy-2-methylbutan-2-yl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 95772331
1-(2-cyclopropylpyrimidin-5-yl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926319

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea (CID 111630107) is 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea is CCCC(C)(CO)NC(=O)Nc1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The InChIKey is AGSAKHPOQQMQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-6-12(2,8-17)16-11(18)15-9-4-5-10(13)14-7-9/h4-5,7,17H,3,6,8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea has a molecular weight of 271.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea is sourced from PubChem (CID 111630107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).