7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione

C13H12Cl2N2O2S — CID 107653794

IUPAC7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
SMILESO=C1CC2CSCCN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2S/c14-8-3-9(15)5-10(4-8)17-12(18)6-11-7-20-2-1-16(11)13(17)19/h3-5,11H,1-2,6-7H2
InChIKeyZMZHZEPSYPVZOE-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.27
Rot. Bonds1

About 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione

7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione (PubChem CID 107653794) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione.

Molecular Properties

Compound Name7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
PubChem CID107653794
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
SMILESO=C1CC2CSCCN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2S/c14-8-3-9(15)5-10(4-8)17-12(18)6-11-7-20-2-1-16(11)13(17)19/h3-5,11H,1-2,6-7H2
InChIKeyZMZHZEPSYPVZOE-UHFFFAOYSA-N
XLogP3.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
CID 66444478
2-(3,4-dichlorophenyl)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 134108726
10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 115472175
2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 106702937
3-(4-chlorophenyl)-1-cyclopropyl-1,3-diazinane-2,4-dione
CID 54924403
2-(3-fluorophenyl)-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82906161
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82905845
7-phenyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
CID 80519552
1-(3,5-dichlorophenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pyrrolidine-2,5-dione
CID 134262838
(3S)-3-(4-bromophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1206931
(3S)-1-(3,5-dichlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1278127

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The IUPAC name of 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione (CID 107653794) is 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione.
What is the SMILES notation for 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The canonical SMILES for 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione is O=C1CC2CSCCN2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The InChIKey is ZMZHZEPSYPVZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c14-8-3-9(15)5-10(4-8)17-12(18)6-11-7-20-2-1-16(11)13(17)19/h3-5,11H,1-2,6-7H2.
What are the key properties of 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione has a molecular weight of 331.22 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dichlorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione is sourced from PubChem (CID 107653794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).