2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C22H20N4O3S — CID 86891370

IUPAC2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)c(=O)[nH]1
InChIInChI=1S/C22H20N4O3S/c1-13-8-14(2)25-20(28)17(13)10-23-19(27)18-11-24-22-26(21(18)29)12-16(30-22)9-15-6-4-3-5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyKQXWHKGBKIBLDL-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.58
Rot. Bonds5

About 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 86891370) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID86891370
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)c(=O)[nH]1
InChIInChI=1S/C22H20N4O3S/c1-13-8-14(2)25-20(28)17(13)10-23-19(27)18-11-24-22-26(21(18)29)12-16(30-22)9-15-6-4-3-5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyKQXWHKGBKIBLDL-UHFFFAOYSA-N
XLogP2.58
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 86891370) is 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1cc(C)c(CNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)c(=O)[nH]1.
What is the InChIKey of 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KQXWHKGBKIBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13-8-14(2)25-20(28)17(13)10-23-19(27)18-11-24-22-26(21(18)29)12-16(30-22)9-15-6-4-3-5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H,25,28).
What are the key properties of 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 86891370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).