7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H31N7O2 — CID 68984008

IUPAC7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1CC2CC1CN2c1ccc(Nc2nccc(-c3cnc4c(c3)OC(C)(C)C(=O)N4)n2)cc1C
InChIInChI=1S/C27H31N7O2/c1-5-33-14-20-12-19(33)15-34(20)22-7-6-18(10-16(22)2)30-26-28-9-8-21(31-26)17-11-23-24(29-13-17)32-25(35)27(3,4)36-23/h6-11,13,19-20H,5,12,14-15H2,1-4H3,(H,28,30,31)(H,29,32,35)
InChIKeyQDNVNYLXRNSVTJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.98
Rot. Bonds5

About 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 68984008) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID68984008
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1CC2CC1CN2c1ccc(Nc2nccc(-c3cnc4c(c3)OC(C)(C)C(=O)N4)n2)cc1C
InChIInChI=1S/C27H31N7O2/c1-5-33-14-20-12-19(33)15-34(20)22-7-6-18(10-16(22)2)30-26-28-9-8-21(31-26)17-11-23-24(29-13-17)32-25(35)27(3,4)36-23/h6-11,13,19-20H,5,12,14-15H2,1-4H3,(H,28,30,31)(H,29,32,35)
InChIKeyQDNVNYLXRNSVTJ-UHFFFAOYSA-N
XLogP3.98
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 68984008) is 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CCN1CC2CC1CN2c1ccc(Nc2nccc(-c3cnc4c(c3)OC(C)(C)C(=O)N4)n2)cc1C.
What is the InChIKey of 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QDNVNYLXRNSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-5-33-14-20-12-19(33)15-34(20)22-7-6-18(10-16(22)2)30-26-28-9-8-21(31-26)17-11-23-24(29-13-17)32-25(35)27(3,4)36-23/h6-11,13,19-20H,5,12,14-15H2,1-4H3,(H,28,30,31)(H,29,32,35).
What are the key properties of 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 485.59 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 68984008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).