2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol

C17H22N6OS — CID 167851043

IUPAC2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
SMILESCc1nc(NC(CO)c2nncn2C)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H22N6OS/c1-9-4-5-11-13(6-9)25-17-14(11)15(19-10(2)20-17)21-12(7-24)16-22-18-8-23(16)3/h8-9,12,24H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyIMURGTXYWSTCEP-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.40
Rot. Bonds4

About 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol (PubChem CID 167851043) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
PubChem CID167851043
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
SMILESCc1nc(NC(CO)c2nncn2C)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H22N6OS/c1-9-4-5-11-13(6-9)25-17-14(11)15(19-10(2)20-17)21-12(7-24)16-22-18-8-23(16)3/h8-9,12,24H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyIMURGTXYWSTCEP-UHFFFAOYSA-N
XLogP2.40
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

(7R)-N-cyclohexyl-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 829628
1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 138003023
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
2-chloro-7-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066558
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
(7R)-7-methyl-2-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7766869
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429619
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3200205
(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2038015

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol (CID 167851043) is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol is Cc1nc(NC(CO)c2nncn2C)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is IMURGTXYWSTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-9-4-5-11-13(6-9)25-17-14(11)15(19-10(2)20-17)21-12(7-24)16-22-18-8-23(16)3/h8-9,12,24H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol?
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 358.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 167851043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).