1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea

C18H20BrN3O2 — CID 99800169

IUPAC1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(c2ccccc2)CCOCC1)Nc1cc(Br)ccn1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-9-20-16(12-15)22-17(23)21-13-18(7-10-24-11-8-18)14-4-2-1-3-5-14/h1-6,9,12H,7-8,10-11,13H2,(H2,20,21,22,23)
InChIKeyWEHNQSUDLWOUFM-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea

1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 99800169) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID99800169
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(c2ccccc2)CCOCC1)Nc1cc(Br)ccn1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-9-20-16(12-15)22-17(23)21-13-18(7-10-24-11-8-18)14-4-2-1-3-5-14/h1-6,9,12H,7-8,10-11,13H2,(H2,20,21,22,23)
InChIKeyWEHNQSUDLWOUFM-UHFFFAOYSA-N
XLogP3.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.71
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-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 72846077
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyridin-2-amine
CID 167761666
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 47057294
1-(2-methyltetrazol-5-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 138026038
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
1-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 119293535

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea (CID 99800169) is 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea is O=C(NCC1(c2ccccc2)CCOCC1)Nc1cc(Br)ccn1.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is WEHNQSUDLWOUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-15-6-9-20-16(12-15)22-17(23)21-13-18(7-10-24-11-8-18)14-4-2-1-3-5-14/h1-6,9,12H,7-8,10-11,13H2,(H2,20,21,22,23).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 390.28 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 99800169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).