4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile

C16H11N5O2S2 — CID 90654601

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
InChIKeyFCTUVTSRQRFZMT-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.07
Rot. Bonds4

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 90654601) has the molecular formula C16H11N5O2S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID90654601
Molecular FormulaC16H11N5O2S2
Molecular Weight369.43 g/mol
Exact Mass369.04
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
InChIKeyFCTUVTSRQRFZMT-UHFFFAOYSA-N
XLogP3.07
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(benzo[d][1,3]dioxol-5-yl)-N-((2-methylthiazol-4-yl)methyl)quinazolin-4-amine
CID 44223952
4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
4-(3,4-dimethoxyphenyl)-N-(3-methyl-2-pyridinyl)-2-thiazolamine
CID 973120
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-(4-methyl-pyridin-2-yl)-amine
CID 2877445
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522310
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654607
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654611
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654612
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654613
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654614

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile (CID 90654601) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is FCTUVTSRQRFZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 369.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).