N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine

C14H14ClN3O2 — CID 82460984

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
SMILESCCc1cc(Cl)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O2/c1-2-10-6-13(15)18-14(17-10)16-7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyFZDFZVZLWDLUPC-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine (PubChem CID 82460984) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
PubChem CID82460984
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
SMILESCCc1cc(Cl)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O2/c1-2-10-6-13(15)18-14(17-10)16-7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyFZDFZVZLWDLUPC-UHFFFAOYSA-N
XLogP3.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
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-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
CID 95506943
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine (CID 82460984) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine is CCc1cc(Cl)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine?
The InChIKey is FZDFZVZLWDLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-10-6-13(15)18-14(17-10)16-7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine has a molecular weight of 291.74 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine is sourced from PubChem (CID 82460984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).