N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C20H22ClN5O3S — CID 16814131

IUPACN-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCc1nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H22ClN5O3S/c1-5-6-14-23-17-16(19(28)26(4)20(29)25(17)3)18(24-14)30-10-15(27)22-12-8-7-11(2)13(21)9-12/h7-9H,5-6,10H2,1-4H3,(H,22,27)
InChIKeyTYLFNXWVBZATAI-UHFFFAOYSA-N
MW447.95 g/mol
LogP2.67
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16814131) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16814131
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCc1nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H22ClN5O3S/c1-5-6-14-23-17-16(19(28)26(4)20(29)25(17)3)18(24-14)30-10-15(27)22-12-8-7-11(2)13(21)9-12/h7-9H,5-6,10H2,1-4H3,(H,22,27)
InChIKeyTYLFNXWVBZATAI-UHFFFAOYSA-N
XLogP2.67
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 40998040
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16814122
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5223438
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 24568174

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16814131) is N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CCCc1nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is TYLFNXWVBZATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-5-6-14-23-17-16(19(28)26(4)20(29)25(17)3)18(24-14)30-10-15(27)22-12-8-7-11(2)13(21)9-12/h7-9H,5-6,10H2,1-4H3,(H,22,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 447.95 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16814131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).