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

C21H22N4O2 — CID 112892815

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2ccnc(NCc3ccc4c(c3)OCO4)n2)c(C)c1
InChIInChI=1S/C21H22N4O2/c1-13-8-14(2)20(15(3)9-13)24-19-6-7-22-21(25-19)23-11-16-4-5-17-18(10-16)27-12-26-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyDRWVEYZGZKEXQW-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.49
Rot. Bonds5

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

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 112892815) 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)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
PubChem CID112892815
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2ccnc(NCc3ccc4c(c3)OCO4)n2)c(C)c1
InChIInChI=1S/C21H22N4O2/c1-13-8-14(2)20(15(3)9-13)24-19-6-7-22-21(25-19)23-11-16-4-5-17-18(10-16)27-12-26-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyDRWVEYZGZKEXQW-UHFFFAOYSA-N
XLogP4.49
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
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-benzylpyrimidine-2,4-diamine
CID 112889574
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835
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-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892586
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine (CID 112892815) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine is Cc1cc(C)c(Nc2ccnc(NCc3ccc4c(c3)OCO4)n2)c(C)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DRWVEYZGZKEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-8-14(2)20(15(3)9-13)24-19-6-7-22-21(25-19)23-11-16-4-5-17-18(10-16)27-12-26-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.49, 5 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)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112892815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).