2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C26H32N6O — CID 123861115

IUPAC2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1=CCC2CCN=C(c3cc(=O)n4cc(N5CCNC(C)C5)cc(C)c4n3)C=C2C(C)=N1
InChIInChI=1S/C26H32N6O/c1-16-11-21(31-10-9-27-18(3)14-31)15-32-25(33)13-24(30-26(16)32)23-12-22-19(4)29-17(2)5-6-20(22)7-8-28-23/h5,11-13,15,18,20,27H,6-10,14H2,1-4H3
InChIKeyLXDONNCVLMLUND-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.30
Rot. Bonds2

About 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 123861115) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID123861115
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1=CCC2CCN=C(c3cc(=O)n4cc(N5CCNC(C)C5)cc(C)c4n3)C=C2C(C)=N1
InChIInChI=1S/C26H32N6O/c1-16-11-21(31-10-9-27-18(3)14-31)15-32-25(33)13-24(30-26(16)32)23-12-22-19(4)29-17(2)5-6-20(22)7-8-28-23/h5,11-13,15,18,20,27H,6-10,14H2,1-4H3
InChIKeyLXDONNCVLMLUND-UHFFFAOYSA-N
XLogP3.30
TPSA74.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 123861115) is 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is CC1=CCC2CCN=C(c3cc(=O)n4cc(N5CCNC(C)C5)cc(C)c4n3)C=C2C(C)=N1.
What is the InChIKey of 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LXDONNCVLMLUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-16-11-21(31-10-9-27-18(3)14-31)15-32-25(33)13-24(30-26(16)32)23-12-22-19(4)29-17(2)5-6-20(22)7-8-28-23/h5,11-13,15,18,20,27H,6-10,14H2,1-4H3.
What are the key properties of 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(12),2,4,10-tetraen-11-yl)-9-methyl-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123861115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).