N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide

C21H21N5O3S — CID 137217236

IUPACN-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide
SMILESCN(CC(=O)N1CCCc2c1nc(-c1ccccn1)[nH]c2=O)S(=O)c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-25(30(29)15-8-3-2-4-9-15)14-18(27)26-13-7-10-16-20(26)23-19(24-21(16)28)17-11-5-6-12-22-17/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,24,28)
InChIKeyWTMFTLHIMFGQTN-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.77
Rot. Bonds5

About N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide

N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide (PubChem CID 137217236) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide
PubChem CID137217236
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide
SMILESCN(CC(=O)N1CCCc2c1nc(-c1ccccn1)[nH]c2=O)S(=O)c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-25(30(29)15-8-3-2-4-9-15)14-18(27)26-13-7-10-16-20(26)23-19(24-21(16)28)17-11-5-6-12-22-17/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,24,28)
InChIKeyWTMFTLHIMFGQTN-UHFFFAOYSA-N
XLogP1.77
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide (CID 137217236) is N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide is CN(CC(=O)N1CCCc2c1nc(-c1ccccn1)[nH]c2=O)S(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide?
The InChIKey is WTMFTLHIMFGQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25(30(29)15-8-3-2-4-9-15)14-18(27)26-13-7-10-16-20(26)23-19(24-21(16)28)17-11-5-6-12-22-17/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,24,28).
What are the key properties of N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide?
N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide has a molecular weight of 423.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(4-oxo-2-pyridin-2-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-8-yl)ethyl]benzenesulfinamide is sourced from PubChem (CID 137217236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).