1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea

C12H18ClN3O — CID 97352959

IUPAC1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)NCc1cc(Cl)ccn1
InChIInChI=1S/C12H18ClN3O/c1-8(2)9(3)16-12(17)15-7-11-6-10(13)4-5-14-11/h4-6,8-9H,7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyDHNQMXZSAOEFOC-SECBINFHSA-N
MW255.75 g/mol
LogP2.58
Rot. Bonds4

About 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea

1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 97352959) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea
PubChem CID97352959
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)NCc1cc(Cl)ccn1
InChIInChI=1S/C12H18ClN3O/c1-8(2)9(3)16-12(17)15-7-11-6-10(13)4-5-14-11/h4-6,8-9H,7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyDHNQMXZSAOEFOC-SECBINFHSA-N
XLogP2.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-pyridinyl)methyl]-3-ethylurea
CID 97257516
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
(3S)-N-[(4-chloro-2-pyridinyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 97336644
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
3-(4-chloro-2-pyridinyl)-2-methylpropanoic acid
CID 115009281
N-[(4-chloro-2-pyridinyl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 75501226
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666
N-[(4-chloro-2-pyridinyl)methyl]-1,1,1-trideuteriomethanamine
CID 171382347
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea (CID 97352959) is 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)NC(=O)NCc1cc(Cl)ccn1.
What is the InChIKey of 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The InChIKey is DHNQMXZSAOEFOC-SECBINFHSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)9(3)16-12(17)15-7-11-6-10(13)4-5-14-11/h4-6,8-9H,7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 255.75 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 97352959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).