6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine

C26H32N6O4 — CID 22541749

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
SMILESCOc1ccc(CCNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1OC
InChIInChI=1S/C26H32N6O4/c1-33-20-5-3-18(13-22(20)34-2)7-8-28-25-24(27)26(30-16-29-25)32-11-9-31(10-12-32)15-19-4-6-21-23(14-19)36-17-35-21/h3-6,13-14,16H,7-12,15,17,27H2,1-2H3,(H,28,29,30)
InChIKeyYCSYSOUSGSCQTG-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.78
Rot. Bonds9

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine (PubChem CID 22541749) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
PubChem CID22541749
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
SMILESCOc1ccc(CCNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1OC
InChIInChI=1S/C26H32N6O4/c1-33-20-5-3-18(13-22(20)34-2)7-8-28-25-24(27)26(30-16-29-25)32-11-9-31(10-12-32)15-19-4-6-21-23(14-19)36-17-35-21/h3-6,13-14,16H,7-12,15,17,27H2,1-2H3,(H,28,29,30)
InChIKeyYCSYSOUSGSCQTG-UHFFFAOYSA-N
XLogP2.78
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine 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-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19153637
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 3865789
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
CID 19152512
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine (CID 22541749) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine is COc1ccc(CCNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1OC.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is YCSYSOUSGSCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-33-20-5-3-18(13-22(20)34-2)7-8-28-25-24(27)26(30-16-29-25)32-11-9-31(10-12-32)15-19-4-6-21-23(14-19)36-17-35-21/h3-6,13-14,16H,7-12,15,17,27H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 492.58 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 22541749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).