1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea

C14H16N4O2 — CID 108879109

IUPAC1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
SMILESCc1ccc(OCNC(=O)Nc2ncccn2)cc1C
InChIInChI=1S/C14H16N4O2/c1-10-4-5-12(8-11(10)2)20-9-17-14(19)18-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyHSOYKATTWAOMIO-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.25
Rot. Bonds4

About 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea

1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea (PubChem CID 108879109) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
PubChem CID108879109
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
SMILESCc1ccc(OCNC(=O)Nc2ncccn2)cc1C
InChIInChI=1S/C14H16N4O2/c1-10-4-5-12(8-11(10)2)20-9-17-14(19)18-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyHSOYKATTWAOMIO-UHFFFAOYSA-N
XLogP2.25
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethylphenoxy)methyl]-3-pyridin-2-ylurea
CID 108879154
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
1-[(3,4-dimethylphenoxy)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 108879152
1-[(3,4-dimethylphenoxy)methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108879137
1-[(3,4-dimethylphenoxy)methyl]-3-naphthalen-1-ylurea
CID 108879176
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108878981
2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
CID 108879120
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
CID 108879016
1-[(2-ethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108893308
N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108879296

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea (CID 108879109) is 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea is Cc1ccc(OCNC(=O)Nc2ncccn2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea?
The InChIKey is HSOYKATTWAOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-4-5-12(8-11(10)2)20-9-17-14(19)18-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea?
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea has a molecular weight of 272.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 108879109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).