4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine

C21H21N3O5 — CID 171989236

IUPAC4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-25-18-8-13(9-19(26-2)20(18)27-3)11-23-21-22-7-6-15(24-21)14-4-5-16-17(10-14)29-12-28-16/h4-10H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyMZNJKIQLMLWSQF-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.51
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 171989236) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID171989236
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-25-18-8-13(9-19(26-2)20(18)27-3)11-23-21-22-7-6-15(24-21)14-4-5-16-17(10-14)29-12-28-16/h4-10H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyMZNJKIQLMLWSQF-UHFFFAOYSA-N
XLogP3.51
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine 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

4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 11724549
3-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126473754
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
N'-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 103278920
4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 24989920
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine (CID 171989236) is 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine is COc1cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is MZNJKIQLMLWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-25-18-8-13(9-19(26-2)20(18)27-3)11-23-21-22-7-6-15(24-21)14-4-5-16-17(10-14)29-12-28-16/h4-10H,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 395.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 171989236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).