1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea

C21H21N7O3 — CID 121112894

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N7O3/c29-21(25-15-4-5-17-18(11-15)31-14-30-17)26-16-12-23-20(24-13-16)28-9-7-27(8-10-28)19-3-1-2-6-22-19/h1-6,11-13H,7-10,14H2,(H2,25,26,29)
InChIKeyWMSYCPLOJLEIAK-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.57
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 121112894) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID121112894
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N7O3/c29-21(25-15-4-5-17-18(11-15)31-14-30-17)26-16-12-23-20(24-13-16)28-9-7-27(8-10-28)19-3-1-2-6-22-19/h1-6,11-13H,7-10,14H2,(H2,25,26,29)
InChIKeyWMSYCPLOJLEIAK-UHFFFAOYSA-N
XLogP2.57
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112892
N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 117086871
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122300077
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
3,3,3-trifluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]propanamide
CID 122300115
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
1-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]triazole-4-carboxamide
CID 122300047

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 121112894) is 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea is O=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is WMSYCPLOJLEIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-21(25-15-4-5-17-18(11-15)31-14-30-17)26-16-12-23-20(24-13-16)28-9-7-27(8-10-28)19-3-1-2-6-22-19/h1-6,11-13H,7-10,14H2,(H2,25,26,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 419.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 121112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).