4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H19N5O4 — CID 25380840

IUPAC4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1=O
InChIInChI=1S/C18H19N5O4/c1-21-16(12(10-19)17(25)22(2)18(21)26)20-11-6-7-13(14(9-11)27-3)23-8-4-5-15(23)24/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeyQKNSQFRWIPBIQC-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.83
Rot. Bonds4

About 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 25380840) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID25380840
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1=O
InChIInChI=1S/C18H19N5O4/c1-21-16(12(10-19)17(25)22(2)18(21)26)20-11-6-7-13(14(9-11)27-3)23-8-4-5-15(23)24/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeyQKNSQFRWIPBIQC-UHFFFAOYSA-N
XLogP0.83
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 25380840) is 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is COc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1=O.
What is the InChIKey of 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QKNSQFRWIPBIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-21-16(12(10-19)17(25)22(2)18(21)26)20-11-6-7-13(14(9-11)27-3)23-8-4-5-15(23)24/h6-7,9,20H,4-5,8H2,1-3H3.
What are the key properties of 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 25380840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).