2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

C21H22N4O2 — CID 112916618

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NC(C)c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H22N4O2/c1-14-10-20(24-15(2)17-6-4-3-5-7-17)25-21(23-14)22-12-16-8-9-18-19(11-16)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H2,22,23,24,25)
InChIKeyJWELKNQUNICMNJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.30
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 112916618) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
PubChem CID112916618
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NC(C)c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H22N4O2/c1-14-10-20(24-15(2)17-6-4-3-5-7-17)25-21(23-14)22-12-16-8-9-18-19(11-16)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H2,22,23,24,25)
InChIKeyJWELKNQUNICMNJ-UHFFFAOYSA-N
XLogP4.30
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112915922
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
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-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (CID 112916618) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is Cc1cc(NC(C)c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is JWELKNQUNICMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-10-20(24-15(2)17-6-4-3-5-7-17)25-21(23-14)22-12-16-8-9-18-19(11-16)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112916618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).