1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea

C14H22ClN3O2 — CID 111926716

IUPAC1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1c(C)cc(C)nc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-5-14(6-2,8-19)18-13(20)17-11-9(3)7-10(4)16-12(11)15/h7,19H,5-6,8H2,1-4H3,(H2,17,18,20)
InChIKeyMMFGUWYYHYWCEE-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea

1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea (PubChem CID 111926716) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
PubChem CID111926716
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1c(C)cc(C)nc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-5-14(6-2,8-19)18-13(20)17-11-9(3)7-10(4)16-12(11)15/h7,19H,5-6,8H2,1-4H3,(H2,17,18,20)
InChIKeyMMFGUWYYHYWCEE-UHFFFAOYSA-N
XLogP3.02
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.02
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-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926719
1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
CID 593495
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618253
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111618243
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 111754312
N-(2-chloro-4,6-dimethyl-3-pyridinyl)-2-hydroxybenzamide
CID 15168931
1-[3-(hydroxymethyl)pentan-3-yl]-3-[3-[methyl(propan-2-yl)amino]phenyl]urea
CID 111926405
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107866488
1-(2-tert-butylpyrimidin-5-yl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111926186
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96524434
1-[3-(hydroxymethyl)pentan-3-yl]-3-(1-methylpyrazol-4-yl)urea
CID 111925907

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea (CID 111926716) is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea is CCC(CC)(CO)NC(=O)Nc1c(C)cc(C)nc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The InChIKey is MMFGUWYYHYWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-5-14(6-2,8-19)18-13(20)17-11-9(3)7-10(4)16-12(11)15/h7,19H,5-6,8H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea has a molecular weight of 299.80 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea is sourced from PubChem (CID 111926716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).