1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea

C12H18ClN3O2 — CID 111486854

IUPAC1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(2)10(17)5-7-15-12(18)16-9-4-3-6-14-11(9)13/h3-4,6,8,10,17H,5,7H2,1-2H3,(H2,15,16,18)
InChIKeyGQRVOELVSLVRKH-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.26
Rot. Bonds5

About 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea

1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111486854) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111486854
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(2)10(17)5-7-15-12(18)16-9-4-3-6-14-11(9)13/h3-4,6,8,10,17H,5,7H2,1-2H3,(H2,15,16,18)
InChIKeyGQRVOELVSLVRKH-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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-(2-chloro-3-pyridinyl)-3-(3-oxobutyl)urea
CID 108895086
N-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 60853808
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea
CID 47400753
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192
1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473354
1-[3-(4-tert-butylphenoxy)propyl]-3-(2-chloro-3-pyridinyl)urea
CID 108882793
1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 75457749
1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
CID 111472896
1-(3-methylbutyl)-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112831617
1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
CID 47400847
1-(2-chloro-3-pyridinyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 60590220

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea (CID 111486854) is 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea is CC(C)C(O)CCNC(=O)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is GQRVOELVSLVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8(2)10(17)5-7-15-12(18)16-9-4-3-6-14-11(9)13/h3-4,6,8,10,17H,5,7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea?
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 271.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111486854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).