3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one

C24H30N6O3 — CID 139330620

IUPAC3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one
SMILESCc1nccc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncn(C)c(=O)c34)CC2)n1
InChIInChI=1S/C24H30N6O3/c1-16-25-8-7-22(27-16)28-17-3-5-19(6-4-17)33-21-14-18(30-9-11-32-12-10-30)13-20-23(21)24(31)29(2)15-26-20/h7-8,13-15,17,19H,3-6,9-12H2,1-2H3,(H,25,27,28)
InChIKeyJZYKOKYTZFPUJV-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.67
Rot. Bonds5

About 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one

3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one (PubChem CID 139330620) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one
PubChem CID139330620
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one
SMILESCc1nccc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncn(C)c(=O)c34)CC2)n1
InChIInChI=1S/C24H30N6O3/c1-16-25-8-7-22(27-16)28-17-3-5-19(6-4-17)33-21-14-18(30-9-11-32-12-10-30)13-20-23(21)24(31)29(2)15-26-20/h7-8,13-15,17,19H,3-6,9-12H2,1-2H3,(H,25,27,28)
InChIKeyJZYKOKYTZFPUJV-UHFFFAOYSA-N
XLogP2.67
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one (CID 139330620) is 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one is Cc1nccc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncn(C)c(=O)c34)CC2)n1.
What is the InChIKey of 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one?
The InChIKey is JZYKOKYTZFPUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16-25-8-7-22(27-16)28-17-3-5-19(6-4-17)33-21-14-18(30-9-11-32-12-10-30)13-20-23(21)24(31)29(2)15-26-20/h7-8,13-15,17,19H,3-6,9-12H2,1-2H3,(H,25,27,28).
What are the key properties of 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one?
3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one has a molecular weight of 450.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[(2-methylpyrimidin-4-yl)amino]cyclohexyl]oxy-7-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 139330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).