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

C20H21N7O3S — CID 16520636

IUPAC3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCn2nnc3ccccc3c2=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C20H21N7O3S/c1-11(2)9-26-16-15(19(29)25(4)20(26)30)17(22-12(3)21-16)31-10-27-18(28)13-7-5-6-8-14(13)23-24-27/h5-8,11H,9-10H2,1-4H3
InChIKeyIMNLTUXYDUKGDK-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.31
Rot. Bonds5

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

3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16520636) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16520636
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCn2nnc3ccccc3c2=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C20H21N7O3S/c1-11(2)9-26-16-15(19(29)25(4)20(26)30)17(22-12(3)21-16)31-10-27-18(28)13-7-5-6-8-14(13)23-24-27/h5-8,11H,9-10H2,1-4H3
InChIKeyIMNLTUXYDUKGDK-UHFFFAOYSA-N
XLogP1.31
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16624352
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
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
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 17439496
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520633
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 40795272
3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 42928781
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCn2nnc3ccccc3c2=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IMNLTUXYDUKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-11(2)9-26-16-15(19(29)25(4)20(26)30)17(22-12(3)21-16)31-10-27-18(28)13-7-5-6-8-14(13)23-24-27/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 439.50 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16520636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).