4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine

C21H21ClN4O2 — CID 112873047

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCc2cccc(Cl)c2)cc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-25-20(23-8-7-15-3-2-4-17(22)9-15)11-21(26-14)24-12-16-5-6-18-19(10-16)28-13-27-18/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,24,25,26)
InChIKeySLXZRMFZGBHJHN-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.43
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112873047) 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)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112873047
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCc2cccc(Cl)c2)cc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-25-20(23-8-7-15-3-2-4-17(22)9-15)11-21(26-14)24-12-16-5-6-18-19(10-16)28-13-27-18/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,24,25,26)
InChIKeySLXZRMFZGBHJHN-UHFFFAOYSA-N
XLogP4.43
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867720
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872173
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112873047) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine is Cc1nc(NCCc2cccc(Cl)c2)cc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is SLXZRMFZGBHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14-25-20(23-8-7-15-3-2-4-17(22)9-15)11-21(26-14)24-12-16-5-6-18-19(10-16)28-13-27-18/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 396.88 g/mol, XLogP of 4.43, 7 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)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112873047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).