5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C21H22F2N6O2S — CID 16624352

IUPAC5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2nc3ccccc3n2C(F)F)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C21H22F2N6O2S/c1-11(2)9-28-17-16(19(30)27(4)21(28)31)18(25-12(3)24-17)32-10-15-26-13-7-5-6-8-14(13)29(15)20(22)23/h5-8,11,20H,9-10H2,1-4H3
InChIKeyWZXPRPSODVENSU-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.49
Rot. Bonds6

About 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16624352) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16624352
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2nc3ccccc3n2C(F)F)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C21H22F2N6O2S/c1-11(2)9-28-17-16(19(30)27(4)21(28)31)18(25-12(3)24-17)32-10-15-26-13-7-5-6-8-14(13)29(15)20(22)23/h5-8,11,20H,9-10H2,1-4H3
InChIKeyWZXPRPSODVENSU-UHFFFAOYSA-N
XLogP3.49
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520636
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 17439496
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520491
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16520595
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 40795272
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16624352) is 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCc2nc3ccccc3n2C(F)F)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WZXPRPSODVENSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-11(2)9-28-17-16(19(30)27(4)21(28)31)18(25-12(3)24-17)32-10-15-26-13-7-5-6-8-14(13)29(15)20(22)23/h5-8,11,20H,9-10H2,1-4H3.
What are the key properties of 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 460.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16624352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).