2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide

C20H29N5O3S — CID 78488298

IUPAC2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccccc1C1NC(SCC(=O)NC(C)C)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C20H29N5O3S/c1-11(2)21-14(26)10-29-18-15-17(24(4)20(28)25(5)19(15)27)22-16(23-18)13-9-7-6-8-12(13)3/h6-9,11,15-18,22-23H,10H2,1-5H3,(H,21,26)
InChIKeyQQWDYQJBNJYTRR-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.24
Rot. Bonds5

About 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 78488298) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID78488298
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccccc1C1NC(SCC(=O)NC(C)C)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C20H29N5O3S/c1-11(2)21-14(26)10-29-18-15-17(24(4)20(28)25(5)19(15)27)22-16(23-18)13-9-7-6-8-12(13)3/h6-9,11,15-18,22-23H,10H2,1-5H3,(H,21,26)
InChIKeyQQWDYQJBNJYTRR-UHFFFAOYSA-N
XLogP1.24
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide (CID 78488298) is 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide is Cc1ccccc1C1NC(SCC(=O)NC(C)C)C2C(=O)N(C)C(=O)N(C)C2N1.
What is the InChIKey of 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is QQWDYQJBNJYTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-11(2)21-14(26)10-29-18-15-17(24(4)20(28)25(5)19(15)27)22-16(23-18)13-9-7-6-8-12(13)3/h6-9,11,15-18,22-23H,10H2,1-5H3,(H,21,26).
What are the key properties of 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 419.55 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 78488298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).