7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C15H20N4O3S — CID 16777555

IUPAC7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(=S)nc(CC3CCCC3)[nH]c21
InChIInChI=1S/C15H20N4O3S/c1-22-7-6-19-12-11(13(20)18-15(19)21)14(23)17-10(16-12)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17,23)(H,18,20,21)
InChIKeyWJGPNZDIMFEDQN-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.52
Rot. Bonds5

About 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16777555) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16777555
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(=S)nc(CC3CCCC3)[nH]c21
InChIInChI=1S/C15H20N4O3S/c1-22-7-6-19-12-11(13(20)18-15(19)21)14(23)17-10(16-12)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17,23)(H,18,20,21)
InChIKeyWJGPNZDIMFEDQN-UHFFFAOYSA-N
XLogP1.52
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16777555) is 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is COCCn1c(=O)[nH]c(=O)c2c(=S)nc(CC3CCCC3)[nH]c21.
What is the InChIKey of 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WJGPNZDIMFEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-22-7-6-19-12-11(13(20)18-15(19)21)14(23)17-10(16-12)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17,23)(H,18,20,21).
What are the key properties of 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 336.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16777555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).