N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C26H37N5O3S — CID 4833287

IUPACN-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21
InChIInChI=1S/C26H37N5O3S/c1-5-6-31-22-21(24(33)30(4)25(31)34)23(28-19(27-22)7-15(2)3)35-14-20(32)29-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,5-14H2,1-4H3,(H,29,32)
InChIKeyRQYOEWWRCWWPMN-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.28
Rot. Bonds8

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

N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 4833287) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID4833287
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21
InChIInChI=1S/C26H37N5O3S/c1-5-6-31-22-21(24(33)30(4)25(31)34)23(28-19(27-22)7-15(2)3)35-14-20(32)29-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,5-14H2,1-4H3,(H,29,32)
InChIKeyRQYOEWWRCWWPMN-UHFFFAOYSA-N
XLogP3.28
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.28
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-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 4833287) is N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21.
What is the InChIKey of N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is RQYOEWWRCWWPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-5-6-31-22-21(24(33)30(4)25(31)34)23(28-19(27-22)7-15(2)3)35-14-20(32)29-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,5-14H2,1-4H3,(H,29,32).
What are the key properties of N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(1-adamantyl)-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 499.68 g/mol, XLogP of 3.28, 8 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-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 4833287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).