7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H24N4O2S — CID 2450202

IUPAC7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCCCc1nc(=S)c2c(=O)n(C)c(=O)n(CCC)c2[nH]1
InChIInChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-17-13-12(14(23)18-11)15(21)19(3)16(22)20(13)10-5-2/h4-10H2,1-3H3,(H,17,18,23)
InChIKeyITVCTLHRFFWAGS-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.69
Rot. Bonds7

About 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2450202) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2450202
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCCCc1nc(=S)c2c(=O)n(C)c(=O)n(CCC)c2[nH]1
InChIInChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-17-13-12(14(23)18-11)15(21)19(3)16(22)20(13)10-5-2/h4-10H2,1-3H3,(H,17,18,23)
InChIKeyITVCTLHRFFWAGS-UHFFFAOYSA-N
XLogP2.69
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2450202) is 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCCCCc1nc(=S)c2c(=O)n(C)c(=O)n(CCC)c2[nH]1.
What is the InChIKey of 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ITVCTLHRFFWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-17-13-12(14(23)18-11)15(21)19(3)16(22)20(13)10-5-2/h4-10H2,1-3H3,(H,17,18,23).
What are the key properties of 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 336.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-methyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2450202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).