N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

C18H12ClN5O2S — CID 18686797

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cnccn3)nc2s1
InChIInChI=1S/C18H12ClN5O2S/c19-15-6-11-16(22-7-10-1-2-13-14(5-10)26-9-25-13)23-17(24-18(11)27-15)12-8-20-3-4-21-12/h1-6,8H,7,9H2,(H,22,23,24)
InChIKeyGQYBIYJWLYMCMD-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.14
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18686797) has the molecular formula C18H12ClN5O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18686797
Molecular FormulaC18H12ClN5O2S
Molecular Weight397.85 g/mol
Exact Mass397.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cnccn3)nc2s1
InChIInChI=1S/C18H12ClN5O2S/c19-15-6-11-16(22-7-10-1-2-13-14(5-10)26-9-25-13)23-17(24-18(11)27-15)12-8-20-3-4-21-12/h1-6,8H,7,9H2,(H,22,23,24)
InChIKeyGQYBIYJWLYMCMD-UHFFFAOYSA-N
XLogP4.14
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686938
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460066
6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine
CID 159693596
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-ethyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686793
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965007
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 18686797) is N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is Clc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cnccn3)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GQYBIYJWLYMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S/c19-15-6-11-16(22-7-10-1-2-13-14(5-10)26-9-25-13)23-17(24-18(11)27-15)12-8-20-3-4-21-12/h1-6,8H,7,9H2,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 397.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).