4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C21H22N6OS — CID 154883213

IUPAC4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Cn3c(C)nc4ccccc4c3=O)CC2)n1
InChIInChI=1S/C21H22N6OS/c1-14-24-18-6-4-3-5-17(18)20(28)27(14)13-15-7-9-26(10-8-15)19-16(11-22)12-23-21(25-19)29-2/h3-6,12,15H,7-10,13H2,1-2H3
InChIKeyDICMKXOYAONAQS-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.01
Rot. Bonds4

About 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 154883213) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID154883213
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Cn3c(C)nc4ccccc4c3=O)CC2)n1
InChIInChI=1S/C21H22N6OS/c1-14-24-18-6-4-3-5-17(18)20(28)27(14)13-15-7-9-26(10-8-15)19-16(11-22)12-23-21(25-19)29-2/h3-6,12,15H,7-10,13H2,1-2H3
InChIKeyDICMKXOYAONAQS-UHFFFAOYSA-N
XLogP3.01
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 154883213) is 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(Cn3c(C)nc4ccccc4c3=O)CC2)n1.
What is the InChIKey of 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is DICMKXOYAONAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-24-18-6-4-3-5-17(18)20(28)27(14)13-15-7-9-26(10-8-15)19-16(11-22)12-23-21(25-19)29-2/h3-6,12,15H,7-10,13H2,1-2H3.
What are the key properties of 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 406.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 154883213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).