4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane

C27H26N10O4S — CID 158573238

IUPAC4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane
SMILESC.O=C1CC2=C(C=CC2)C(=O)N1.O=c1[nH]cnc2c1=CCN=2.O=c1[nH]cnc2c1CC=N2.S=c1nc[nH]c2c1=CCN=2
InChIInChI=1S/C8H7NO2.2C6H5N3O.C6H5N3S.CH4/c10-7-4-5-2-1-3-6(5)8(11)9-7;3*10-6-4-1-2-7-5(4)8-3-9-6;/h1,3H,2,4H2,(H,9,10,11);2-3H,1H2,(H,8,9,10);2*1,3H,2H2,(H,7,8,9,10);1H4
InChIKeyHSIMCTBTUFQVPC-UHFFFAOYSA-N
MW586.64 g/mol
LogP-1.31
Rot. Bonds

About 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane

4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane (PubChem CID 158573238) has the molecular formula C27H26N10O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane.

Molecular Properties

Compound Name4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane
PubChem CID158573238
Molecular FormulaC27H26N10O4S
Molecular Weight586.64 g/mol
Exact Mass586.19
IUPAC Name4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane
SMILESC.O=C1CC2=C(C=CC2)C(=O)N1.O=c1[nH]cnc2c1=CCN=2.O=c1[nH]cnc2c1CC=N2.S=c1nc[nH]c2c1=CCN=2
InChIInChI=1S/C8H7NO2.2C6H5N3O.C6H5N3S.CH4/c10-7-4-5-2-1-3-6(5)8(11)9-7;3*10-6-4-1-2-7-5(4)8-3-9-6;/h1,3H,2,4H2,(H,9,10,11);2-3H,1H2,(H,8,9,10);2*1,3H,2H2,(H,7,8,9,10);1H4
InChIKeyHSIMCTBTUFQVPC-UHFFFAOYSA-N
XLogP-1.31
TPSA203.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane with MolForge

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Related Compounds

1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 162199644
4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one
CID 178052726
5,6-dihydro-3H-pteridin-4-one
CID 135755329
3,5-dihydroindeno[1,2-d]pyrimidin-4-one
CID 135433734
5H-isoindole-1,3,4-trione;hydrochloride
CID 69306928
heptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),4,9,11(15),12,17,19(23),20-nonaene
CID 58130571
1,4,7,9-tetrahydroimidazo[4,5-g]quinazolin-8-one
CID 137121597
1,4-dihydroimidazo[4,5-b]pyridine-5,7-dione;methane;yttrium
CID 160543253
1,7-dihydropurin-6-one
CID 135546991
6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one
CID 147002754
(7R)-7-phosphanyl-3,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-one
CID 137014834
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane?
The IUPAC name of 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane (CID 158573238) is 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane.
What is the SMILES notation for 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane?
The canonical SMILES for 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane is C.O=C1CC2=C(C=CC2)C(=O)N1.O=c1[nH]cnc2c1=CCN=2.O=c1[nH]cnc2c1CC=N2.S=c1nc[nH]c2c1=CCN=2.
What is the InChIKey of 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane?
The InChIKey is HSIMCTBTUFQVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.2C6H5N3O.C6H5N3S.CH4/c10-7-4-5-2-1-3-6(5)8(11)9-7;3*10-6-4-1-2-7-5(4)8-3-9-6;/h1,3H,2,4H2,(H,9,10,11);2-3H,1H2,(H,8,9,10);2*1,3H,2H2,(H,7,8,9,10);1H4.
What are the key properties of 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane?
4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane has a molecular weight of 586.64 g/mol, XLogP of -1.31, 0 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrocyclopenta[c]pyridine-1,3-dione;1,6-dihydropyrrolo[2,3-d]pyrimidine-4-thione;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;3,6-dihydropyrrolo[2,3-d]pyrimidin-4-one;methane is sourced from PubChem (CID 158573238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).