N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

C18H16N6O2S — CID 18460200

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1
InChIInChI=1S/C18H16N6O2S/c1-11-6-13-16(22-18(23-17(13)27-11)24-9-19-8-21-24)20-5-4-12-2-3-14-15(7-12)26-10-25-14/h2-3,6-9H,4-5,10H2,1H3,(H,20,22,23)
InChIKeyBYPOTIAXJYSJSX-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.96
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460200) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460200
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1
InChIInChI=1S/C18H16N6O2S/c1-11-6-13-16(22-18(23-17(13)27-11)24-9-19-8-21-24)20-5-4-12-2-3-14-15(7-12)26-10-25-14/h2-3,6-9H,4-5,10H2,1H3,(H,20,22,23)
InChIKeyBYPOTIAXJYSJSX-UHFFFAOYSA-N
XLogP2.96
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460269
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
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]-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460066
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 11361824
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18459928
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460065
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 141054931
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18460200) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BYPOTIAXJYSJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-11-6-13-16(22-18(23-17(13)27-11)24-9-19-8-21-24)20-5-4-12-2-3-14-15(7-12)26-10-25-14/h2-3,6-9H,4-5,10H2,1H3,(H,20,22,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 380.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).