1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea

C17H20N4O2 — CID 136520743

IUPAC1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)NC1CCCOCC1
InChIInChI=1S/C17H20N4O2/c22-17(20-14-7-4-9-23-10-8-14)21-15-11-18-16(19-12-15)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H2,20,21,22)
InChIKeyHLQMUPJTPIZGFU-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.83
Rot. Bonds3

About 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea

1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea (PubChem CID 136520743) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea
PubChem CID136520743
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)NC1CCCOCC1
InChIInChI=1S/C17H20N4O2/c22-17(20-14-7-4-9-23-10-8-14)21-15-11-18-16(19-12-15)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H2,20,21,22)
InChIKeyHLQMUPJTPIZGFU-UHFFFAOYSA-N
XLogP2.83
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(oxan-4-yl)ethyl]-3-(2-phenylpyrimidin-5-yl)urea
CID 75381215
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylpyrimidin-5-yl)urea
CID 111486885
1-cyclohexyl-3-[4-(cyclohexylcarbamoylamino)-6-phenyl-1,3,5-triazin-2-yl]urea
CID 27162469
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 146121724
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
N-[4-(cyclopentylcarbamoylamino)phenyl]-6-phenylpyridazine-4-carboxamide
CID 166324976
(2R)-N-[2-(4-chlorophenyl)pyrimidin-5-yl]oxolane-2-carboxamide
CID 95100497
1-cyclobutyl-3-(oxan-4-yl)urea
CID 115617670
3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784

Frequently Asked Questions

What is the IUPAC name of 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea?
The IUPAC name of 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea (CID 136520743) is 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea is O=C(Nc1cnc(-c2ccccc2)nc1)NC1CCCOCC1.
What is the InChIKey of 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea?
The InChIKey is HLQMUPJTPIZGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(20-14-7-4-9-23-10-8-14)21-15-11-18-16(19-12-15)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H2,20,21,22).
What are the key properties of 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea?
1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea has a molecular weight of 312.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea is sourced from PubChem (CID 136520743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).