1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea

C12H16ClN3O2 — CID 108913035

IUPAC1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1cc(Cl)ccn1
InChIInChI=1S/C12H16ClN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17)
InChIKeyNBMDVARCEFQGNW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea

1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea (PubChem CID 108913035) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
PubChem CID108913035
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1cc(Cl)ccn1
InChIInChI=1S/C12H16ClN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17)
InChIKeyNBMDVARCEFQGNW-UHFFFAOYSA-N
XLogP2.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913036
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
1-(5-chloro-2-hydroxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912841
1-(4-chloro-2-pyridinyl)-3-cyclopentylurea
CID 108902776
N-(4-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115699481
1-benzyl-3-(4-chloro-2-pyridinyl)urea
CID 108871348
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
4-chloro-2-hydroxy-N-(oxan-4-ylmethyl)benzamide
CID 62328293
1-[(2-chlorophenyl)methyl]-3-(4-chloro-2-pyridinyl)urea
CID 108897788
1-(2-ethoxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912943
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea (CID 108913035) is 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea is O=C(NCC1CCOCC1)Nc1cc(Cl)ccn1.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The InChIKey is NBMDVARCEFQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17).
What are the key properties of 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea has a molecular weight of 269.73 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 108913035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).