N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine

C22H19N3O2S — CID 91965007

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C22H19N3O2S/c1-14-9-17-21(23-12-16-7-8-18-19(10-16)27-13-26-18)24-20(25-22(17)28-14)11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,24,25)
InChIKeyYKHYVIZYUGSIAB-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91965007) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91965007
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C22H19N3O2S/c1-14-9-17-21(23-12-16-7-8-18-19(10-16)27-13-26-18)24-20(25-22(17)28-14)11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,24,25)
InChIKeyYKHYVIZYUGSIAB-UHFFFAOYSA-N
XLogP4.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
2-benzyl-N-[(4-methoxyphenyl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965004
methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
2-benzyl-6-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91964996
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 141054931
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
2-benzyl-N-(2,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91964948
N,6-dimethyl-2-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 63617005
6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 91965084
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
CID 172761752

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 91965007) is N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCc3ccc4c(c3)OCO4)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YKHYVIZYUGSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-9-17-21(23-12-16-7-8-18-19(10-16)27-13-26-18)24-20(25-22(17)28-14)11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 389.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91965007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).