N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C21H27N5O — CID 172904076

IUPACN-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C3CC2CN(c2ncnc(C)c2C)C3)c(C)c1
InChIInChI=1S/C21H27N5O/c1-13-5-6-19(14(2)7-13)24-20(27)11-26-17-8-18(26)10-25(9-17)21-15(3)16(4)22-12-23-21/h5-7,12,17-18H,8-11H2,1-4H3,(H,24,27)
InChIKeyADDWWPRXKSMVGX-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.61
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 172904076) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID172904076
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C3CC2CN(c2ncnc(C)c2C)C3)c(C)c1
InChIInChI=1S/C21H27N5O/c1-13-5-6-19(14(2)7-13)24-20(27)11-26-17-8-18(26)10-25(9-17)21-15(3)16(4)22-12-23-21/h5-7,12,17-18H,8-11H2,1-4H3,(H,24,27)
InChIKeyADDWWPRXKSMVGX-UHFFFAOYSA-N
XLogP2.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2-methoxyphenyl)acetamide
CID 172904343
2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 172904075
2-(cyclopropylmethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 54924969
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 103576767
N-(2,4-dimethylphenyl)-2-(4-formylpiperidin-1-yl)acetamide
CID 62655914
N-(2,4-dimethylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79833810
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
N-(2,4-dimethylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110857203
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
N-(2,4-dimethylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969538

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 172904076) is N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is Cc1ccc(NC(=O)CN2C3CC2CN(c2ncnc(C)c2C)C3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is ADDWWPRXKSMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-5-6-19(14(2)7-13)24-20(27)11-26-17-8-18(26)10-25(9-17)21-15(3)16(4)22-12-23-21/h5-7,12,17-18H,8-11H2,1-4H3,(H,24,27).
What are the key properties of N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 365.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 172904076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).