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

C20H21N5O4S — CID 22581481

IUPAC2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H21N5O4S/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)11-8-9-11)30-10-14(26)21-12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26)
InChIKeyCFBMTYLAKYHTBX-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.64
Rot. Bonds6

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

2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 22581481) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID22581481
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H21N5O4S/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)11-8-9-11)30-10-14(26)21-12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26)
InChIKeyCFBMTYLAKYHTBX-UHFFFAOYSA-N
XLogP1.64
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3863605
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 40859918
N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 22581529
N-(1,3-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
CID 7475877
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22581523

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (CID 22581481) is 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is CFBMTYLAKYHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)11-8-9-11)30-10-14(26)21-12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26).
What are the key properties of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 22581481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).