4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine

C13H13ClN4O2 — CID 31537868

IUPAC4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13ClN4O2/c14-11-6-12(18-13(15)17-11)16-4-3-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H3,15,16,17,18)
InChIKeyVYOKMUXMGPOWRE-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.10
Rot. Bonds4

About 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine

4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine (PubChem CID 31537868) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
PubChem CID31537868
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13ClN4O2/c14-11-6-12(18-13(15)17-11)16-4-3-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H3,15,16,17,18)
InChIKeyVYOKMUXMGPOWRE-UHFFFAOYSA-N
XLogP2.10
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133432124
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
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
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
6-chloro-4-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 104695947
6-chloro-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 31537803
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
CID 176893682
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-ethoxyphenyl)pyrimidine-2,4-diamine
CID 155200615
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
N-[2-(1,3-benzodioxol-5-yl)ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 16582468
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125160881

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine (CID 31537868) is 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine is Nc1nc(Cl)cc(NCCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine?
The InChIKey is VYOKMUXMGPOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-6-12(18-13(15)17-11)16-4-3-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H3,15,16,17,18).
What are the key properties of 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine?
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine has a molecular weight of 292.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 31537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).