2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C14H20N4OS — CID 137286180

IUPAC2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCc1nc2nc(SCC)nc(C(C)C)c2c(=O)[nH]1
InChIInChI=1S/C14H20N4OS/c1-5-7-9-15-12-10(13(19)16-9)11(8(3)4)17-14(18-12)20-6-2/h8H,5-7H2,1-4H3,(H,15,16,17,18,19)
InChIKeyWLADMUGQNBAWFT-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.90
Rot. Bonds5

About 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one

2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137286180) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137286180
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCc1nc2nc(SCC)nc(C(C)C)c2c(=O)[nH]1
InChIInChI=1S/C14H20N4OS/c1-5-7-9-15-12-10(13(19)16-9)11(8(3)4)17-14(18-12)20-6-2/h8H,5-7H2,1-4H3,(H,15,16,17,18,19)
InChIKeyWLADMUGQNBAWFT-UHFFFAOYSA-N
XLogP2.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-4-propan-2-yl-7-propyl-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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137286180) is 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one is CCCc1nc2nc(SCC)nc(C(C)C)c2c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is WLADMUGQNBAWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-5-7-9-15-12-10(13(19)16-9)11(8(3)4)17-14(18-12)20-6-2/h8H,5-7H2,1-4H3,(H,15,16,17,18,19).
What are the key properties of 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-propan-2-yl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137286180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).