2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C8H8N4OS — CID 135424359

IUPAC2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCSc1ncc2c(=O)[nH]cnc2n1
InChIInChI=1S/C8H8N4OS/c1-2-14-8-9-3-5-6(12-8)10-4-11-7(5)13/h3-4H,2H2,1H3,(H,9,10,11,12,13)
InChIKeyBNSLMVACZAPEMC-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.83
Rot. Bonds2

About 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one

2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 135424359) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID135424359
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCSc1ncc2c(=O)[nH]cnc2n1
InChIInChI=1S/C8H8N4OS/c1-2-14-8-9-3-5-6(12-8)10-4-11-7(5)13/h3-4H,2H2,1H3,(H,9,10,11,12,13)
InChIKeyBNSLMVACZAPEMC-UHFFFAOYSA-N
XLogP0.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrimidine, 5-carbamoyl-2-methylamino-
CID 69179728
4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 295769
4-Amino-2-[(2,2-Dimethylpropyl)amino]pyrimidine-5-Carboxamide
CID 118796829
4-Amino-2-cyclopentylsulfanylpyrimidine-5-carboxamide
CID 70692123
2-(2-Aminoethylamino)-4-(methylamino)pyrimidine-5-carboxamide
CID 70981182
2-(Ethylthio)pyrimidine-5-carbaldehyde
CID 3160968
4-Amino-2-(methylamino)pyrimidine-5-carboxamide
CID 112692990
2-Aminopyrimido[4,5-D]pyrimidin-4(3h)-One
CID 135566862
2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide
CID 72932963
2,4-Bis(2,2-dimethylpropylamino)pyrimidine-5-carboxamide
CID 172452986
4-Amino-2-ethylthiopyrimidine-5-carboxylic acid amide
CID 295875
7-Methylpyrimido[4,5-d]pyrimidin-4(3H)-one
CID 135438643

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 135424359) is 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one is CCSc1ncc2c(=O)[nH]cnc2n1.
What is the InChIKey of 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is BNSLMVACZAPEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-2-14-8-9-3-5-6(12-8)10-4-11-7(5)13/h3-4H,2H2,1H3,(H,9,10,11,12,13).
What are the key properties of 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 208.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 135424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).