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

C23H21N3O2S — CID 25166186

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)c1cccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-14(2)16-4-3-5-17(9-16)21-10-18-22(29-21)23(26-12-25-18)24-11-15-6-7-19-20(8-15)28-13-27-19/h3-10,12,14H,11,13H2,1-2H3,(H,24,25,26)
InChIKeyCMWFFALCCNKEFM-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.82
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 25166186) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID25166186
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)c1cccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-14(2)16-4-3-5-17(9-16)21-10-18-22(29-21)23(26-12-25-18)24-11-15-6-7-19-20(8-15)28-13-27-19/h3-10,12,14H,11,13H2,1-2H3,(H,24,25,26)
InChIKeyCMWFFALCCNKEFM-UHFFFAOYSA-N
XLogP5.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185
5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
CID 25166380
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
CID 75384889
N-[(4-ethoxy-3-methylphenyl)methyl]-6-naphthalen-2-ylthieno[3,2-d]pyrimidin-4-amine
CID 143741193
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea
CID 21036636

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 25166186) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine is CC(C)c1cccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CMWFFALCCNKEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14(2)16-4-3-5-17(9-16)21-10-18-22(29-21)23(26-12-25-18)24-11-15-6-7-19-20(8-15)28-13-27-19/h3-10,12,14H,11,13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 403.51 g/mol, XLogP of 5.82, 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)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25166186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).