3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C19H19N5 — CID 167194477

IUPAC3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1cnc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)nc1
InChIInChI=1S/C19H19N5/c1-2-5-14(6-3-1)24-16(19-20-8-4-9-21-19)11-13-12-23-18-15(17(13)24)7-10-22-18/h4,7-12,14H,1-3,5-6H2,(H,22,23)
InChIKeyZQKJURZJAGDRBN-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.48
Rot. Bonds2

About 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 167194477) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID167194477
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1cnc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)nc1
InChIInChI=1S/C19H19N5/c1-2-5-14(6-3-1)24-16(19-20-8-4-9-21-19)11-13-12-23-18-15(17(13)24)7-10-22-18/h4,7-12,14H,1-3,5-6H2,(H,22,23)
InChIKeyZQKJURZJAGDRBN-UHFFFAOYSA-N
XLogP4.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 167194477) is 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is c1cnc(-c2cc3cnc4[nH]ccc4c3n2C2CCCCC2)nc1.
What is the InChIKey of 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is ZQKJURZJAGDRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-5-14(6-3-1)24-16(19-20-8-4-9-21-19)11-13-12-23-18-15(17(13)24)7-10-22-18/h4,7-12,14H,1-3,5-6H2,(H,22,23).
What are the key properties of 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 317.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 167194477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).