1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H21N7O3S — CID 90077561

IUPAC1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C22H21N7O3S/c1-12(30)28-7-5-14(6-8-28)29-19-15(20(31)27-22(29)32)11-23-17-4-3-16(26-18(17)19)13-9-24-21(33-2)25-10-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,27,31,32)
InChIKeySBVPAAWRJKATEB-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.00
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077561) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077561
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C22H21N7O3S/c1-12(30)28-7-5-14(6-8-28)29-19-15(20(31)27-22(29)32)11-23-17-4-3-16(26-18(17)19)13-9-24-21(33-2)25-10-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,27,31,32)
InChIKeySBVPAAWRJKATEB-UHFFFAOYSA-N
XLogP2.00
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077561) is 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is SBVPAAWRJKATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-12(30)28-7-5-14(6-8-28)29-19-15(20(31)27-22(29)32)11-23-17-4-3-16(26-18(17)19)13-9-24-21(33-2)25-10-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,27,31,32).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 463.52 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).