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

C12H14N4O2S — CID 2452140

IUPAC7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c(=S)nc(C3CC3)[nH]c21
InChIInChI=1S/C12H14N4O2S/c1-2-5-16-9-7(10(17)15-12(16)18)11(19)14-8(13-9)6-3-4-6/h6H,2-5H2,1H3,(H,13,14,19)(H,15,17,18)
InChIKeyRYPMAJRZGCCTSY-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.43
Rot. Bonds3

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

7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2452140) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2452140
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c(=S)nc(C3CC3)[nH]c21
InChIInChI=1S/C12H14N4O2S/c1-2-5-16-9-7(10(17)15-12(16)18)11(19)14-8(13-9)6-3-4-6/h6H,2-5H2,1H3,(H,13,14,19)(H,15,17,18)
InChIKeyRYPMAJRZGCCTSY-UHFFFAOYSA-N
XLogP1.43
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2452140) is 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)[nH]c(=O)c2c(=S)nc(C3CC3)[nH]c21.
What is the InChIKey of 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RYPMAJRZGCCTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-5-16-9-7(10(17)15-12(16)18)11(19)14-8(13-9)6-3-4-6/h6H,2-5H2,1H3,(H,13,14,19)(H,15,17,18).
What are the key properties of 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 278.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1-propyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2452140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).