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

C21H21ClN4O2 — CID 112918735

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nc(C)cc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1
InChIInChI=1S/C21H21ClN4O2/c1-12-6-13(2)20(16(22)7-12)26-21-24-14(3)8-19(25-21)23-10-15-4-5-17-18(9-15)28-11-27-17/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyDAOZRGVRNFMNQL-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.14
Rot. Bonds5

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

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112918735) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112918735
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nc(C)cc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1
InChIInChI=1S/C21H21ClN4O2/c1-12-6-13(2)20(16(22)7-12)26-21-24-14(3)8-19(25-21)23-10-15-4-5-17-18(9-15)28-11-27-17/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyDAOZRGVRNFMNQL-UHFFFAOYSA-N
XLogP5.14
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

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-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
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)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
2-N-(2-chloro-4,6-dimethylphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908583
2-N-(2-chloro-4,6-dimethylphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906929
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918617
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)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine (CID 112918735) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(C)c(Nc2nc(C)cc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is DAOZRGVRNFMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-6-13(2)20(16(22)7-12)26-21-24-14(3)8-19(25-21)23-10-15-4-5-17-18(9-15)28-11-27-17/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 396.88 g/mol, XLogP of 5.14, 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-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).