1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea

C18H22N4O — CID 56791436

IUPAC1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESC=C(C)CN(CC)C(=O)Nc1ccc(-c2nccc(C)n2)cc1
InChIInChI=1S/C18H22N4O/c1-5-22(12-13(2)3)18(23)21-16-8-6-15(7-9-16)17-19-11-10-14(4)20-17/h6-11H,2,5,12H2,1,3-4H3,(H,21,23)
InChIKeyKQQVQONKZLOHLQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.88
Rot. Bonds5

About 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea

1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea (PubChem CID 56791436) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
PubChem CID56791436
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESC=C(C)CN(CC)C(=O)Nc1ccc(-c2nccc(C)n2)cc1
InChIInChI=1S/C18H22N4O/c1-5-22(12-13(2)3)18(23)21-16-8-6-15(7-9-16)17-19-11-10-14(4)20-17/h6-11H,2,5,12H2,1,3-4H3,(H,21,23)
InChIKeyKQQVQONKZLOHLQ-UHFFFAOYSA-N
XLogP3.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122084799
4-acetamido-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 37012021
1-ethyl-1-(2-methylprop-2-enyl)-3-(3-methylpyridazin-4-yl)urea
CID 146127944
1-[4-(4-methylpyrimidin-2-yl)phenyl]ethanone
CID 21025827
1-[4-(methoxymethyl)phenyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 119049787
2-amino-3-methyl-N-[4-(4-methylpyrimidin-2-yl)phenyl]pentanamide;hydrochloride
CID 119790178
N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide
CID 97099259
3-(4,6-dimethyl-2-pyridinyl)-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 75485051
1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91642886
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111412039
1-[1-(hydroxymethyl)cyclopentyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111926476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea (CID 56791436) is 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea is C=C(C)CN(CC)C(=O)Nc1ccc(-c2nccc(C)n2)cc1.
What is the InChIKey of 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
The InChIKey is KQQVQONKZLOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-5-22(12-13(2)3)18(23)21-16-8-6-15(7-9-16)17-19-11-10-14(4)20-17/h6-11H,2,5,12H2,1,3-4H3,(H,21,23).
What are the key properties of 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea?
1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea has a molecular weight of 310.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 56791436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).