2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide

C23H29N5O3S — CID 16520595

IUPAC2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1
InChIInChI=1S/C23H29N5O3S/c1-14(2)11-28-20-19(22(30)27(6)23(28)31)21(25-16(4)24-20)32-13-18(29)26(5)12-17-9-7-15(3)8-10-17/h7-10,14H,11-13H2,1-6H3
InChIKeyQTMRYXWYTVTOAC-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.51
Rot. Bonds7

About 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide

2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16520595) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID16520595
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1
InChIInChI=1S/C23H29N5O3S/c1-14(2)11-28-20-19(22(30)27(6)23(28)31)21(25-16(4)24-20)32-13-18(29)26(5)12-17-9-7-15(3)8-10-17/h7-10,14H,11-13H2,1-6H3
InChIKeyQTMRYXWYTVTOAC-UHFFFAOYSA-N
XLogP2.51
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
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-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520633
(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
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-(2-fluorophenyl)propanamide
CID 17439496
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 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 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) is 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C)C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1.
What is the InChIKey of 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is QTMRYXWYTVTOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-14(2)11-28-20-19(22(30)27(6)23(28)31)21(25-16(4)24-20)32-13-18(29)26(5)12-17-9-7-15(3)8-10-17/h7-10,14H,11-13H2,1-6H3.
What are the key properties of 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16520595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).