6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one

C14H12ClFN4OS — CID 118164534

IUPAC6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)NC(C)N(c1c(F)cccc1Cl)C2=O
InChIInChI=1S/C14H12ClFN4OS/c1-7-18-12-8(6-17-14(19-12)22-2)13(21)20(7)11-9(15)4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyBGZXKLLXGYWIFZ-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.41
Rot. Bonds2

About 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one

6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118164534) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID118164534
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)NC(C)N(c1c(F)cccc1Cl)C2=O
InChIInChI=1S/C14H12ClFN4OS/c1-7-18-12-8(6-17-14(19-12)22-2)13(21)20(7)11-9(15)4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyBGZXKLLXGYWIFZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichlorophenyl)-2-methyl-1,2-dihydroquinazolin-4-one
CID 11771211
6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanylpyrimido[4,5-d]pyridazin-5-one
CID 71224554
8-(difluoromethyl)-6-(2,6-difluorophenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 170437583
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118164450
3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531543
6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135382600
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503253
6-methyl-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 67821056
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
CID 164779212
7-(2-chloro-6-fluorophenyl)-12-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoro-5-methylanilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503346
(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one
CID 29012206

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one (CID 118164534) is 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(n1)NC(C)N(c1c(F)cccc1Cl)C2=O.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is BGZXKLLXGYWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c1-7-18-12-8(6-17-14(19-12)22-2)13(21)20(7)11-9(15)4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?
6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 338.80 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-7-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118164534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).