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

C13H20N4OS — CID 17087874

IUPAC1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2
InChIInChI=1S/C13H20N4OS/c1-8(2)5-17-11-10(12(18)15-13(17)19)6-16(7-14-11)9(3)4/h9,14H,1,5-7H2,2-4H3,(H,15,18,19)
InChIKeyIONRIZOPUGCXNC-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.08
Rot. Bonds3

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

1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 17087874) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID17087874
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2
InChIInChI=1S/C13H20N4OS/c1-8(2)5-17-11-10(12(18)15-13(17)19)6-16(7-14-11)9(3)4/h9,14H,1,5-7H2,2-4H3,(H,15,18,19)
InChIKeyIONRIZOPUGCXNC-UHFFFAOYSA-N
XLogP2.08
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.08
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 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 17087874) is 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2.
What is the InChIKey of 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is IONRIZOPUGCXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-8(2)5-17-11-10(12(18)15-13(17)19)6-16(7-14-11)9(3)4/h9,14H,1,5-7H2,2-4H3,(H,15,18,19).
What are the key properties of 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 17087874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).