1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C14H24N4OS — CID 46205720

IUPAC1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2CC(C)(C)C)C1
InChIInChI=1S/C14H24N4OS/c1-5-6-17-7-10-11(15-9-17)18(8-14(2,3)4)13(20)16-12(10)19/h15H,5-9H2,1-4H3,(H,16,19,20)
InChIKeyMBOKQQHVQDSRJJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.55
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 46205720) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID46205720
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2CC(C)(C)C)C1
InChIInChI=1S/C14H24N4OS/c1-5-6-17-7-10-11(15-9-17)18(8-14(2,3)4)13(20)16-12(10)19/h15H,5-9H2,1-4H3,(H,16,19,20)
InChIKeyMBOKQQHVQDSRJJ-UHFFFAOYSA-N
XLogP2.55
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,6-dipropyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246383
1-(2-methylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 46205719
1-(3,3-dimethylbutyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246385
1-(3-methylbutyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246382
2-Thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
CID 57469794
6-Amino-5-diethylaminothiocarbonylthiouracil
CID 129783457
1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 5297055
1-(2-Methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7305692
6-Propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7692742
1-allyl-6-isopropyl-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 7692743
6-isopropyl-1-(2-methylallyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17087874
6-cyclopentyl-1-(2-methylallyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17580664

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 46205720) is 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is CCCN1CNc2c(c(=O)[nH]c(=S)n2CC(C)(C)C)C1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is MBOKQQHVQDSRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-5-6-17-7-10-11(15-9-17)18(8-14(2,3)4)13(20)16-12(10)19/h15H,5-9H2,1-4H3,(H,16,19,20).
What are the key properties of 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 296.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 46205720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).