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4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

C21H28N6O — CID 110212961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCCCc1ncc(CN2C3CCC2c2cnc(N4CCOCC4)nc2C3)cn1
InChIInChI=1S/C21H28N6O/c1-2-3-20-22-11-15(12-23-20)14-27-16-4-5-19(27)17-13-24-21(25-18(17)10-16)26-6-8-28-9-7-26/h11-13,16,19H,2-10,14H2,1H3
InChIKeyMKFLOOMPICAMQZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.32
Rot. Bonds5

About 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (PubChem CID 110212961) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.

Molecular Properties

Compound Name4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
PubChem CID110212961
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCCCc1ncc(CN2C3CCC2c2cnc(N4CCOCC4)nc2C3)cn1
InChIInChI=1S/C21H28N6O/c1-2-3-20-22-11-15(12-23-20)14-27-16-4-5-19(27)17-13-24-21(25-18(17)10-16)26-6-8-28-9-7-26/h11-13,16,19H,2-10,14H2,1H3
InChIKeyMKFLOOMPICAMQZ-UHFFFAOYSA-N
XLogP2.32
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The IUPAC name of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (CID 110212961) is 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.
What is the SMILES notation for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The canonical SMILES for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is CCCc1ncc(CN2C3CCC2c2cnc(N4CCOCC4)nc2C3)cn1.
What is the InChIKey of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The InChIKey is MKFLOOMPICAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-2-3-20-22-11-15(12-23-20)14-27-16-4-5-19(27)17-13-24-21(25-18(17)10-16)26-6-8-28-9-7-26/h11-13,16,19H,2-10,14H2,1H3.
What are the key properties of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine has a molecular weight of 380.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is sourced from PubChem (CID 110212961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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