4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine

C20H20N4O3 — CID 112918738

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(C)cc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c1-13-9-19(21-11-14-7-8-17-18(10-14)27-12-26-17)24-20(22-13)23-15-5-3-4-6-16(15)25-2/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyZMVVSERNHAWVLL-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.88
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112918738) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112918738
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(C)cc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c1-13-9-19(21-11-14-7-8-17-18(10-14)27-12-26-17)24-20(22-13)23-15-5-3-4-6-16(15)25-2/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyZMVVSERNHAWVLL-UHFFFAOYSA-N
XLogP3.88
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922746
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918678
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918735
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112918738) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine is COc1ccccc1Nc1nc(C)cc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is ZMVVSERNHAWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-9-19(21-11-14-7-8-17-18(10-14)27-12-26-17)24-20(22-13)23-15-5-3-4-6-16(15)25-2/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).