1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea

C16H18N4O4 — CID 72881182

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
SMILESCc1cc(C)n(CCNC(=O)Nc2ccc3c(c2)OCO3)c(=O)n1
InChIInChI=1S/C16H18N4O4/c1-10-7-11(2)20(16(22)18-10)6-5-17-15(21)19-12-3-4-13-14(8-12)24-9-23-13/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,19,21)
InChIKeyDHOJTOUBVWTRSF-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.41
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea (PubChem CID 72881182) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
PubChem CID72881182
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
SMILESCc1cc(C)n(CCNC(=O)Nc2ccc3c(c2)OCO3)c(=O)n1
InChIInChI=1S/C16H18N4O4/c1-10-7-11(2)20(16(22)18-10)6-5-17-15(21)19-12-3-4-13-14(8-12)24-9-23-13/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,19,21)
InChIKeyDHOJTOUBVWTRSF-UHFFFAOYSA-N
XLogP1.41
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
CID 72892403
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075692
1-(1,3-benzodioxol-5-yl)-3-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]urea
CID 121139470
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea (CID 72881182) is 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea is Cc1cc(C)n(CCNC(=O)Nc2ccc3c(c2)OCO3)c(=O)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea?
The InChIKey is DHOJTOUBVWTRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10-7-11(2)20(16(22)18-10)6-5-17-15(21)19-12-3-4-13-14(8-12)24-9-23-13/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea has a molecular weight of 330.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea is sourced from PubChem (CID 72881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).