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

C18H26N6O4S — CID 16520530

IUPAC2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C18H26N6O4S/c1-7-19-17(27)22-14(25)10(4)29-15-12-13(20-11(5)21-15)24(8-9(2)3)18(28)23(6)16(12)26/h9-10H,7-8H2,1-6H3,(H2,19,22,25,27)
InChIKeyZTAKMLIILIPYDG-UHFFFAOYSA-N
MW422.51 g/mol
LogP0.78
Rot. Bonds6

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

2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 16520530) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID16520530
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C18H26N6O4S/c1-7-19-17(27)22-14(25)10(4)29-15-12-13(20-11(5)21-15)24(8-9(2)3)18(28)23(6)16(12)26/h9-10H,7-8H2,1-6H3,(H2,19,22,25,27)
InChIKeyZTAKMLIILIPYDG-UHFFFAOYSA-N
XLogP0.78
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 16520530) is 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is ZTAKMLIILIPYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-7-19-17(27)22-14(25)10(4)29-15-12-13(20-11(5)21-15)24(8-9(2)3)18(28)23(6)16(12)26/h9-10H,7-8H2,1-6H3,(H2,19,22,25,27).
What are the key properties of 2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 422.51 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 16520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).