1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea

C13H20N4O3 — CID 146091052

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea
SMILESCc1nccc(NC(=O)N(C)CC2(O)CCOCC2)n1
InChIInChI=1S/C13H20N4O3/c1-10-14-6-3-11(15-10)16-12(18)17(2)9-13(19)4-7-20-8-5-13/h3,6,19H,4-5,7-9H2,1-2H3,(H,14,15,16,18)
InChIKeyQSZLXFPCCXIGTR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.79
Rot. Bonds3

About 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea

1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea (PubChem CID 146091052) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea
PubChem CID146091052
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea
SMILESCc1nccc(NC(=O)N(C)CC2(O)CCOCC2)n1
InChIInChI=1S/C13H20N4O3/c1-10-14-6-3-11(15-10)16-12(18)17(2)9-13(19)4-7-20-8-5-13/h3,6,19H,4-5,7-9H2,1-2H3,(H,14,15,16,18)
InChIKeyQSZLXFPCCXIGTR-UHFFFAOYSA-N
XLogP0.79
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 167984606
3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950713
1-[3-(hydroxymethyl)oxolan-3-yl]-3-(2-methylpyrimidin-4-yl)urea
CID 127932177
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea
CID 146129133
3-[(2-methylpyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 64889068
3-fluoro-2-hydrazinyl-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-4-carboxamide
CID 105388683
N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114951605
3-(4,6-dimethyl-2-pyridinyl)-1-[(1-hydroxycyclopentyl)methyl]-1-methylurea
CID 86793408
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenoxyacetamide
CID 114951541

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea (CID 146091052) is 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea is Cc1nccc(NC(=O)N(C)CC2(O)CCOCC2)n1.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea?
The InChIKey is QSZLXFPCCXIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-14-6-3-11(15-10)16-12(18)17(2)9-13(19)4-7-20-8-5-13/h3,6,19H,4-5,7-9H2,1-2H3,(H,14,15,16,18).
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea?
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea has a molecular weight of 280.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea is sourced from PubChem (CID 146091052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).