1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea

C16H18ClN3O2 — CID 96524437

IUPAC1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESCc1cc(C)c(NC(=O)N[C@H](CO)c2ccccc2)c(Cl)n1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-11(2)18-15(17)14(10)20-16(22)19-13(9-21)12-6-4-3-5-7-12/h3-8,13,21H,9H2,1-2H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyPCSZWKCJUFAOAR-CYBMUJFWSA-N
MW319.79 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea

1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea (PubChem CID 96524437) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
PubChem CID96524437
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESCc1cc(C)c(NC(=O)N[C@H](CO)c2ccccc2)c(Cl)n1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-11(2)18-15(17)14(10)20-16(22)19-13(9-21)12-6-4-3-5-7-12/h3-8,13,21H,9H2,1-2H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyPCSZWKCJUFAOAR-CYBMUJFWSA-N
XLogP3.21
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea (CID 96524437) is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea is Cc1cc(C)c(NC(=O)N[C@H](CO)c2ccccc2)c(Cl)n1.
What is the InChIKey of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The InChIKey is PCSZWKCJUFAOAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-8-11(2)18-15(17)14(10)20-16(22)19-13(9-21)12-6-4-3-5-7-12/h3-8,13,21H,9H2,1-2H3,(H2,19,20,22)/t13-/m1/s1.
What are the key properties of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea has a molecular weight of 319.79 g/mol, XLogP of 3.21, 4 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-[(1S)-2-hydroxy-1-phenylethyl]urea is sourced from PubChem (CID 96524437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).