tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)

C69H93N21O12S6 — CID 139061217

IUPACtris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)
SMILESCC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/3C9H11N3O2.6C7H10N2OS/c3*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;6*1-2-3-5-4-6(10)9-7(11)8-5/h3*3-5H,1-2H3,(H2,10,11,12,13,14);6*4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeyLSXAVPGACUFKGK-UHFFFAOYSA-N
MW1601.04 g/mol
LogP11.31
Rot. Bonds18

About tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)

tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) (PubChem CID 139061217) has the molecular formula C69H93N21O12S6 and a molecular weight of 1601.04 g/mol. Its IUPAC name is tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one).

Molecular Properties

Compound Nametris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)
PubChem CID139061217
Molecular FormulaC69H93N21O12S6
Molecular Weight1601.04 g/mol
Exact Mass1599.56
IUPAC Nametris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)
SMILESCC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/3C9H11N3O2.6C7H10N2OS/c3*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;6*1-2-3-5-4-6(10)9-7(11)8-5/h3*3-5H,1-2H3,(H2,10,11,12,13,14);6*4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeyLSXAVPGACUFKGK-UHFFFAOYSA-N
XLogP11.31
TPSA505.17 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.04
LogP ≤ 511.31
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) with MolForge

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Related Compounds

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 4653428
methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
CID 7063826
N-[6-(propanoylamino)-2-pyridinyl]propanamide
CID 835275
tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
CID 66523332
N-(3-acetamidophenyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 36709127
N-(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)acetamide
CID 14751715
N-[6-[2-(1,8-naphthyridin-2-yl)ethyl]-2-pyridinyl]acetamide
CID 91134508
N-[6-(tridecanoylamino)-2-pyridinyl]tridecanamide
CID 11038419
N-[6-(undecanoylamino)-2-pyridinyl]dodecanamide
CID 101442784
2-oxo-6-propyl-1H-pyridine-4-carboxamide
CID 23352068
N-(6-acetamido-2-pyridinyl)-3-pyridin-2-ylpropanamide
CID 101146103

Frequently Asked Questions

What is the IUPAC name of tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)?
The IUPAC name of tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) (CID 139061217) is tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one).
What is the SMILES notation for tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)?
The canonical SMILES for tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) is CC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CC(=O)Nc1cccc(NC(C)=O)n1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.CCCc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)?
The InChIKey is LSXAVPGACUFKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H11N3O2.6C7H10N2OS/c3*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;6*1-2-3-5-4-6(10)9-7(11)8-5/h3*3-5H,1-2H3,(H2,10,11,12,13,14);6*4H,2-3H2,1H3,(H2,8,9,10,11).
What are the key properties of tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)?
tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) has a molecular weight of 1601.04 g/mol, XLogP of 11.31, 18 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one) is sourced from PubChem (CID 139061217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).