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

C23H21N3O5S — CID 25166185

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O5S/c1-27-18-7-14(8-19(28-2)21(18)29-3)20-9-15-22(32-20)23(26-11-25-15)24-10-13-4-5-16-17(6-13)31-12-30-16/h4-9,11H,10,12H2,1-3H3,(H,24,25,26)
InChIKeyUGSYFICBCRABHX-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.72
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 25166185) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID25166185
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O5S/c1-27-18-7-14(8-19(28-2)21(18)29-3)20-9-15-22(32-20)23(26-11-25-15)24-10-13-4-5-16-17(6-13)31-12-30-16/h4-9,11H,10,12H2,1-3H3,(H,24,25,26)
InChIKeyUGSYFICBCRABHX-UHFFFAOYSA-N
XLogP4.72
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166186
5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
CID 25166380
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
N-[(2-methoxyphenyl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 25164407
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 25167010
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 25166185) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is COc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UGSYFICBCRABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-27-18-7-14(8-19(28-2)21(18)29-3)20-9-15-22(32-20)23(26-11-25-15)24-10-13-4-5-16-17(6-13)31-12-30-16/h4-9,11H,10,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 451.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25166185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).