1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C18H21N5O3 — CID 91966664

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-18(21-13-4-5-14-15(10-13)26-12-25-14)20-11-16-19-7-6-17(22-16)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11-12H2,(H2,20,21,24)
InChIKeyPIGZXLPRBLZYSS-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.52
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 91966664) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID91966664
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-18(21-13-4-5-14-15(10-13)26-12-25-14)20-11-16-19-7-6-17(22-16)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11-12H2,(H2,20,21,24)
InChIKeyPIGZXLPRBLZYSS-UHFFFAOYSA-N
XLogP2.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 91966664) is 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is O=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is PIGZXLPRBLZYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(21-13-4-5-14-15(10-13)26-12-25-14)20-11-16-19-7-6-17(22-16)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11-12H2,(H2,20,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 2.52, 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-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 91966664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).