N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C24H33N5O3S — CID 4876599

IUPACN-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C24H33N5O3S/c1-13(2)11-29-20-19(22(31)28(4)23(29)32)21(26-14(3)25-20)33-12-18(30)27-24-8-15-5-16(9-24)7-17(6-15)10-24/h13,15-17H,5-12H2,1-4H3,(H,27,30)
InChIKeyVJQOUPBMIOSXGE-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.63
Rot. Bonds6

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

N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 4876599) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID4876599
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC NameN-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C24H33N5O3S/c1-13(2)11-29-20-19(22(31)28(4)23(29)32)21(26-14(3)25-20)33-12-18(30)27-24-8-15-5-16(9-24)7-17(6-15)10-24/h13,15-17H,5-12H2,1-4H3,(H,27,30)
InChIKeyVJQOUPBMIOSXGE-UHFFFAOYSA-N
XLogP2.63
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 4876599) is N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cc1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is VJQOUPBMIOSXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-13(2)11-29-20-19(22(31)28(4)23(29)32)21(26-14(3)25-20)33-12-18(30)27-24-8-15-5-16(9-24)7-17(6-15)10-24/h13,15-17H,5-12H2,1-4H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 471.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 4876599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).