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

C24H33N5O3S — CID 16544541

IUPACN-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C24H33N5O3S/c1-23(2,3)21-25-18-17(20(31)29(5)22(32)28(18)4)19(26-21)33-12-16(30)27-24-9-13-6-14(10-24)8-15(7-13)11-24/h13-15H,6-12H2,1-5H3,(H,27,30)
InChIKeyDCVNTWFTIDVCDM-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.50
Rot. Bonds4

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

N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16544541) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16544541
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC NameN-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C24H33N5O3S/c1-23(2,3)21-25-18-17(20(31)29(5)22(32)28(18)4)19(26-21)33-12-16(30)27-24-9-13-6-14(10-24)8-15(7-13)11-24/h13-15H,6-12H2,1-5H3,(H,27,30)
InChIKeyDCVNTWFTIDVCDM-UHFFFAOYSA-N
XLogP2.50
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.50
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-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16544541) is N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is DCVNTWFTIDVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-23(2,3)21-25-18-17(20(31)29(5)22(32)28(18)4)19(26-21)33-12-16(30)27-24-9-13-6-14(10-24)8-15(7-13)11-24/h13-15H,6-12H2,1-5H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 471.63 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16544541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).