4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine

C20H20N4O2 — CID 112892693

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C20H20N4O2/c1-13-3-5-16(9-14(13)2)23-20-21-8-7-19(24-20)22-11-15-4-6-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyNPYDHMXBUUSUQW-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.18
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 112892693) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
PubChem CID112892693
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C20H20N4O2/c1-13-3-5-16(9-14(13)2)23-20-21-8-7-19(24-20)22-11-15-4-6-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyNPYDHMXBUUSUQW-UHFFFAOYSA-N
XLogP4.18
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
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-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine (CID 112892693) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1C.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NPYDHMXBUUSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-3-5-16(9-14(13)2)23-20-21-8-7-19(24-20)22-11-15-4-6-17-18(10-15)26-12-25-17/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-(3,4-dimethylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 348.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112892693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).