6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine

C13H13ClN4O2 — CID 42943703

IUPAC6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCC2COc3ccccc3O2)n1
InChIInChI=1S/C13H13ClN4O2/c14-11-5-12(18-13(15)17-11)16-6-8-7-19-9-3-1-2-4-10(9)20-8/h1-5,8H,6-7H2,(H3,15,16,17,18)
InChIKeyJSXHABHTSVSNNT-UHFFFAOYSA-N
MW292.73 g/mol
LogP1.96
Rot. Bonds3

About 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine

6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 42943703) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID42943703
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCC2COc3ccccc3O2)n1
InChIInChI=1S/C13H13ClN4O2/c14-11-5-12(18-13(15)17-11)16-6-8-7-19-9-3-1-2-4-10(9)20-8/h1-5,8H,6-7H2,(H3,15,16,17,18)
InChIKeyJSXHABHTSVSNNT-UHFFFAOYSA-N
XLogP1.96
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrimidine-2,4-diamine
CID 32877213
4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
CID 11460065
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 166196115
6-chloro-4-N-[(2-phenyloxolan-3-yl)methyl]pyrimidine-2,4-diamine
CID 133353479
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-ethylsulfanylpyrazin-2-amine
CID 97030115
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
6-chloro-4-N-[[(1R,2R)-2-ethylcyclopropyl]methyl]pyrimidine-2,4-diamine
CID 130921223

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine (CID 42943703) is 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine is Nc1nc(Cl)cc(NCC2COc3ccccc3O2)n1.
What is the InChIKey of 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is JSXHABHTSVSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-5-12(18-13(15)17-11)16-6-8-7-19-9-3-1-2-4-10(9)20-8/h1-5,8H,6-7H2,(H3,15,16,17,18).
What are the key properties of 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine?
6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 292.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 42943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).