6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one

C13H21N5O2S — CID 3003818

IUPAC6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CCCN1CCOCC1)CN2
InChIInChI=1S/C13H21N5O2S/c19-12-10-8-18(9-14-11(10)15-13(21)16-12)3-1-2-17-4-6-20-7-5-17/h1-9H2,(H3,14,15,16,19,21)
InChIKeySVINEZKIGWLMLB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.34
Rot. Bonds4

About 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one

6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one (PubChem CID 3003818) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
PubChem CID3003818
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CCCN1CCOCC1)CN2
InChIInChI=1S/C13H21N5O2S/c19-12-10-8-18(9-14-11(10)15-13(21)16-12)3-1-2-17-4-6-20-7-5-17/h1-9H2,(H3,14,15,16,19,21)
InChIKeySVINEZKIGWLMLB-UHFFFAOYSA-N
XLogP0.34
TPSA76.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4(1H)-Pyrimidinone, 2,3-dihydro-5-(4-morpholinylmethyl)-2-thioxo-
CID 3021532
1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 667038
1,3-dimethyl-6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 672080
6-Hydroxy-5-(morpholin-4-ylmethyl)-2-thioxo-1,3-dihydropyrimidin-4-one
CID 690915
6-[2-(2-Ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
CID 3890342
6-hydroxy-5-(morpholin-4-ium-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 6922024
1,3-Dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7167559
5-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
CID 28319687
3,11-Dipropyl-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one
CID 71612774

Frequently Asked Questions

What is the IUPAC name of 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one (CID 3003818) is 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(CCCN1CCOCC1)CN2.
What is the InChIKey of 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is SVINEZKIGWLMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c19-12-10-8-18(9-14-11(10)15-13(21)16-12)3-1-2-17-4-6-20-7-5-17/h1-9H2,(H3,14,15,16,19,21).
What are the key properties of 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 3003818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).