1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea

C22H22N6O3 — CID 2212688

IUPAC1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C22H22N6O3/c1-14-10-15(2)25-21(24-14)27-20(28-22(29)26-17-6-4-3-5-7-17)23-12-16-8-9-18-19(11-16)31-13-30-18/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyYGCYDRPZSUFGPZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.61
Rot. Bonds4

About 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea

1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea (PubChem CID 2212688) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea.

Molecular Properties

Compound Name1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
PubChem CID2212688
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C22H22N6O3/c1-14-10-15(2)25-21(24-14)27-20(28-22(29)26-17-6-4-3-5-7-17)23-12-16-8-9-18-19(11-16)31-13-30-18/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyYGCYDRPZSUFGPZ-UHFFFAOYSA-N
XLogP3.61
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea?
The IUPAC name of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea (CID 2212688) is 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea.
What is the SMILES notation for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea?
The canonical SMILES for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea is Cc1cc(C)nc(N/C(=N/Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1.
What is the InChIKey of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea?
The InChIKey is YGCYDRPZSUFGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-10-15(2)25-21(24-14)27-20(28-22(29)26-17-6-4-3-5-7-17)23-12-16-8-9-18-19(11-16)31-13-30-18/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29).
What are the key properties of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea?
1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea has a molecular weight of 418.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea is sourced from PubChem (CID 2212688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).