(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172904307
(4-hydroxyphenyl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 84588350
2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 172904075
N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 172906115
[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175650425
[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
CID 172893698
1-[1-(2-methylpyrimidin-4-yl)azetidin-3-yl]imidazolidin-2-one
CID 136543148
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893798
5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
CID 172903864
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 175651446
(1R,5S)-3-(2-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129232027
5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 122141943

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).