N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride

C15H17Cl2N3O2 — CID 162332013

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
SMILESCCc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl
InChIInChI=1S/C15H16ClN3O2.ClH/c1-2-11-14(16)15(19-8-18-11)17-6-5-10-3-4-12-13(7-10)21-9-20-12;/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,18,19);1H
InChIKeyWCPKOUDAZWQALN-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride (PubChem CID 162332013) has the molecular formula C15H17Cl2N3O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
PubChem CID162332013
Molecular FormulaC15H17Cl2N3O2
Molecular Weight342.23 g/mol
Exact Mass341.07
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
SMILESCCc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl
InChIInChI=1S/C15H16ClN3O2.ClH/c1-2-11-14(16)15(19-8-18-11)17-6-5-10-3-4-12-13(7-10)21-9-20-12;/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,18,19);1H
InChIKeyWCPKOUDAZWQALN-UHFFFAOYSA-N
XLogP3.50
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
N'-(5-chloro-6-ethylpyrimidin-4-yl)-N-ethylethane-1,2-diamine
CID 117063434
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
5-chloro-N-[2-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-6-ethylpyrimidin-4-amine
CID 171782361
N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
CID 70103205
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride (CID 162332013) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride is CCc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride?
The InChIKey is WCPKOUDAZWQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2.ClH/c1-2-11-14(16)15(19-8-18-11)17-6-5-10-3-4-12-13(7-10)21-9-20-12;/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,18,19);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride has a molecular weight of 342.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 162332013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).