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

C21H17N3O2S — CID 91965182

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C21H17N3O2S/c1-13-9-16-20(22-11-14-7-8-17-18(10-14)26-12-25-17)23-19(24-21(16)27-13)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,22,23,24)
InChIKeyZYXAPJAZXIOPFG-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.01
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91965182) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91965182
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C21H17N3O2S/c1-13-9-16-20(22-11-14-7-8-17-18(10-14)26-12-25-17)23-19(24-21(16)27-13)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,22,23,24)
InChIKeyZYXAPJAZXIOPFG-UHFFFAOYSA-N
XLogP5.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965007
6-methyl-N-[(4-methylphenyl)methyl]-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965174
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965221
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 141054931
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686797
methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965180
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207
N-benzyl-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460321
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-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine (CID 91965182) is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZYXAPJAZXIOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-9-16-20(22-11-14-7-8-17-18(10-14)26-12-25-17)23-19(24-21(16)27-13)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 5.01, 4 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)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91965182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).