N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C24H22N4O2S — CID 18686968

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)nc1
InChIInChI=1S/C24H22N4O2S/c1-2-7-20-16(5-1)21-23(26-12-10-15-8-9-18-19(13-15)30-14-29-18)27-22(28-24(21)31-20)17-6-3-4-11-25-17/h3-4,6,8-9,11,13H,1-2,5,7,10,12,14H2,(H,26,27,28)
InChIKeyCBGXDOJIKPVBCQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.02
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18686968) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18686968
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)nc1
InChIInChI=1S/C24H22N4O2S/c1-2-7-20-16(5-1)21-23(26-12-10-15-8-9-18-19(13-15)30-14-29-18)27-22(28-24(21)31-20)17-6-3-4-11-25-17/h3-4,6,8-9,11,13H,1-2,5,7,10,12,14H2,(H,26,27,28)
InChIKeyCBGXDOJIKPVBCQ-UHFFFAOYSA-N
XLogP5.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9196193
6-(benzo[d][1,3]dioxol-5-yl)-N-((2-methylthiazol-4-yl)methyl)quinazolin-4-amine
CID 44223952
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 982736
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
6-(benzo[d][1,3]dioxol-5-yl)-N-((5-methylthiophen-2-yl)methyl)quinazolin-4-amine
CID 44223968
6-(1,3-benzodioxol-5-yl)-N-(2-thiazolylmethyl)-4-quinazolinamine
CID 46916170
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2458404
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2535642
5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3235464

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18686968) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ccc(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)nc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CBGXDOJIKPVBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-2-7-20-16(5-1)21-23(26-12-10-15-8-9-18-19(13-15)30-14-29-18)27-22(28-24(21)31-20)17-6-3-4-11-25-17/h3-4,6,8-9,11,13H,1-2,5,7,10,12,14H2,(H,26,27,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).