6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C12H18N4OS — CID 7692743

IUPAC6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2
InChIInChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18)
InChIKeyMTFTXBHVDAAAMT-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.69
Rot. Bonds3

About 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 7692743) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID7692743
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2
InChIInChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18)
InChIKeyMTFTXBHVDAAAMT-UHFFFAOYSA-N
XLogP1.69
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 7692743) is 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is C=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2.
What is the InChIKey of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is MTFTXBHVDAAAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18).
What are the key properties of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 266.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 7692743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).