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

C14H15Cl2N3O2 — CID 74220633

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl
InChIInChI=1S/C14H14ClN3O2.ClH/c1-9-13(15)14(18-7-17-9)16-5-4-10-2-3-11-12(6-10)20-8-19-11;/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18);1H
InChIKeyOUUFUHGWBZOWCM-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.24
Rot. Bonds4

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride (PubChem CID 74220633) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
PubChem CID74220633
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
SMILESCc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl
InChIInChI=1S/C14H14ClN3O2.ClH/c1-9-13(15)14(18-7-17-9)16-5-4-10-2-3-11-12(6-10)20-8-19-11;/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18);1H
InChIKeyOUUFUHGWBZOWCM-UHFFFAOYSA-N
XLogP3.24
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.24
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-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
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-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235
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
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride (CID 74220633) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride is Cc1ncnc(NCCc2ccc3c(c2)OCO3)c1Cl.Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride?
The InChIKey is OUUFUHGWBZOWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2.ClH/c1-9-13(15)14(18-7-17-9)16-5-4-10-2-3-11-12(6-10)20-8-19-11;/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride has a molecular weight of 328.20 g/mol, XLogP of 3.24, 4 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-methylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 74220633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).