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

C15H17ClN4O3 — CID 133384353

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)c1cc(Cl)nc(N)n1
InChIInChI=1S/C15H17ClN4O3/c1-21-5-4-20(14-7-13(16)18-15(17)19-14)8-10-2-3-11-12(6-10)23-9-22-11/h2-3,6-7H,4-5,8-9H2,1H3,(H2,17,18,19)
InChIKeyLLECCUOZKNHRAJ-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.09
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 133384353) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID133384353
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)c1cc(Cl)nc(N)n1
InChIInChI=1S/C15H17ClN4O3/c1-21-5-4-20(14-7-13(16)18-15(17)19-14)8-10-2-3-11-12(6-10)23-9-22-11/h2-3,6-7H,4-5,8-9H2,1H3,(H2,17,18,19)
InChIKeyLLECCUOZKNHRAJ-UHFFFAOYSA-N
XLogP2.09
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 133384344
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 133384360
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine
CID 133282362
4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 176893666
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
6-chloro-4-N,4-N-bis(2-ethoxyethyl)pyrimidine-2,4-diamine
CID 82961160
4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
CID 47151279
6-chloro-4-N-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 31537685
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(piperidin-4-ylmethyl)ethanamine;hydrochloride
CID 119931611

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 133384353) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCN(Cc1ccc2c(c1)OCO2)c1cc(Cl)nc(N)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is LLECCUOZKNHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-21-5-4-20(14-7-13(16)18-15(17)19-14)8-10-2-3-11-12(6-10)23-9-22-11/h2-3,6-7H,4-5,8-9H2,1H3,(H2,17,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 336.78 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133384353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).