N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide

C18H21N5O5S — CID 54576050

IUPACN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide
SMILESCC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C18H21N5O5S/c1-10(2)12-9-15-14(8-13(12)16-6-7-19-21(16)4)17(25)22(18(26)20-15)23(11(3)24)29(5,27)28/h6-10H,1-5H3,(H,20,26)
InChIKeyITAVYEBJUXADGU-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.66
Rot. Bonds4

About N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide

N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide (PubChem CID 54576050) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide
PubChem CID54576050
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC NameN-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide
SMILESCC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C18H21N5O5S/c1-10(2)12-9-15-14(8-13(12)16-6-7-19-21(16)4)17(25)22(18(26)20-15)23(11(3)24)29(5,27)28/h6-10H,1-5H3,(H,20,26)
InChIKeyITAVYEBJUXADGU-UHFFFAOYSA-N
XLogP0.66
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide?
The IUPAC name of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide (CID 54576050) is N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide?
The canonical SMILES for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide is CC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide?
The InChIKey is ITAVYEBJUXADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-10(2)12-9-15-14(8-13(12)16-6-7-19-21(16)4)17(25)22(18(26)20-15)23(11(3)24)29(5,27)28/h6-10H,1-5H3,(H,20,26).
What are the key properties of N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide?
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide has a molecular weight of 419.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 54576050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).