(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

C18H20N4O — CID 172882737

IUPAC(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCc1ccc(C(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C18H20N4O/c1-12-3-5-14(6-4-12)18(23)22-15-9-16(22)11-21(10-15)17-7-8-19-13(2)20-17/h3-8,15-16H,9-11H2,1-2H3
InChIKeyZRBSRVHFLKHJOO-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.20
Rot. Bonds2

About (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 172882737) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
PubChem CID172882737
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCc1ccc(C(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C18H20N4O/c1-12-3-5-14(6-4-12)18(23)22-15-9-16(22)11-21(10-15)17-7-8-19-13(2)20-17/h3-8,15-16H,9-11H2,1-2H3
InChIKeyZRBSRVHFLKHJOO-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (CID 172882737) is (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is Cc1ccc(C(=O)N2C3CC2CN(c2ccnc(C)n2)C3)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The InChIKey is ZRBSRVHFLKHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-3-5-14(6-4-12)18(23)22-15-9-16(22)11-21(10-15)17-7-8-19-13(2)20-17/h3-8,15-16H,9-11H2,1-2H3.
What are the key properties of (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 308.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 172882737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).