4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

C21H27N7O — CID 166601275

IUPAC4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)n1
InChIInChI=1S/C21H27N7O/c1-15-12-16(2)23-21(18(15)14-22)28-6-4-26(5-7-28)19-13-20(25-17(3)24-19)27-8-10-29-11-9-27/h12-13H,4-11H2,1-3H3
InChIKeyCKJLDXULFBBPRO-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.83
Rot. Bonds3

About 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 166601275) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID166601275
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)n1
InChIInChI=1S/C21H27N7O/c1-15-12-16(2)23-21(18(15)14-22)28-6-4-26(5-7-28)19-13-20(25-17(3)24-19)27-8-10-29-11-9-27/h12-13H,4-11H2,1-3H3
InChIKeyCKJLDXULFBBPRO-UHFFFAOYSA-N
XLogP1.83
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 166601275) is 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CKJLDXULFBBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-12-16(2)23-21(18(15)14-22)28-6-4-26(5-7-28)19-13-20(25-17(3)24-19)27-8-10-29-11-9-27/h12-13H,4-11H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 393.50 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166601275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).