N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H21N7O4S — CID 6405506

IUPACN-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOCCCn1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc(=O)[nH]c1=O
InChIInChI=1S/C20H21N7O4S/c1-26-13-7-4-3-6-12(13)17-18(26)23-19(25-24-17)32-11-16(29)21-14-10-15(28)22-20(30)27(14)8-5-9-31-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,29)(H,22,28,30)
InChIKeyGRDGSMUCHLYEHV-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.13
Rot. Bonds8

About N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6405506) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID6405506
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC NameN-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOCCCn1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc(=O)[nH]c1=O
InChIInChI=1S/C20H21N7O4S/c1-26-13-7-4-3-6-12(13)17-18(26)23-19(25-24-17)32-11-16(29)21-14-10-15(28)22-20(30)27(14)8-5-9-31-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,29)(H,22,28,30)
InChIKeyGRDGSMUCHLYEHV-UHFFFAOYSA-N
XLogP1.13
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6405497
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N-[(2-methoxyphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813184
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23745772
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23917004

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6405506) is N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is COCCCn1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc(=O)[nH]c1=O.
What is the InChIKey of N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is GRDGSMUCHLYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-26-13-7-4-3-6-12(13)17-18(26)23-19(25-24-17)32-11-16(29)21-14-10-15(28)22-20(30)27(14)8-5-9-31-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,29)(H,22,28,30).
What are the key properties of N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 455.50 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypropyl)-2,6-dioxopyrimidin-4-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6405506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).