N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C20H23N5O3S2 — CID 16814224

IUPACN-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C20H23N5O3S2/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)13-9-6-10-29-13)30-11-14(26)21-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,21,26)
InChIKeyGTHPYHPDLZTHNH-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.30
Rot. Bonds5

About N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16814224) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16814224
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C20H23N5O3S2/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)13-9-6-10-29-13)30-11-14(26)21-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,21,26)
InChIKeyGTHPYHPDLZTHNH-UHFFFAOYSA-N
XLogP2.30
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4192362
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16800738
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814217
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 6619845
5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998251
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110476
N-cyclopentyl-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858247
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16814224) is N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3cccs3)nc2n(C)c1=O.
What is the InChIKey of N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is GTHPYHPDLZTHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-24-17-15(19(27)25(2)20(24)28)18(23-16(22-17)13-9-6-10-29-13)30-11-14(26)21-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,21,26).
What are the key properties of N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 445.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16814224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).