1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea

C12H18ClN3O2 — CID 99711366

IUPAC1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea
SMILESCc1nccc(NC(=O)N[C@@H](C)CCCO)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(4-3-7-17)15-12(18)16-10-5-6-14-9(2)11(10)13/h5-6,8,17H,3-4,7H2,1-2H3,(H2,14,15,16,18)/t8-/m0/s1
InChIKeyORGNOVLYINMMEZ-QMMMGPOBSA-N
MW271.75 g/mol
LogP2.33
Rot. Bonds5

About 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea

1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea (PubChem CID 99711366) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea
PubChem CID99711366
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea
SMILESCc1nccc(NC(=O)N[C@@H](C)CCCO)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(4-3-7-17)15-12(18)16-10-5-6-14-9(2)11(10)13/h5-6,8,17H,3-4,7H2,1-2H3,(H2,14,15,16,18)/t8-/m0/s1
InChIKeyORGNOVLYINMMEZ-QMMMGPOBSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea?
The IUPAC name of 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea (CID 99711366) is 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea is Cc1nccc(NC(=O)N[C@@H](C)CCCO)c1Cl.
What is the InChIKey of 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea?
The InChIKey is ORGNOVLYINMMEZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8(4-3-7-17)15-12(18)16-10-5-6-14-9(2)11(10)13/h5-6,8,17H,3-4,7H2,1-2H3,(H2,14,15,16,18)/t8-/m0/s1.
What are the key properties of 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea?
1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea has a molecular weight of 271.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methyl-4-pyridinyl)-3-[(2S)-5-hydroxypentan-2-yl]urea is sourced from PubChem (CID 99711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).