N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide

C25H28N4O2 — CID 163277063

IUPACN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCC3)c(-c3c(C)ncnc3C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-17-5-7-20(8-6-17)25(30)28-21-9-10-23(31-14-13-29-11-4-12-29)22(15-21)24-18(2)26-16-27-19(24)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,28,30)
InChIKeyMIDVVVHKFWGYCJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.41
Rot. Bonds7

About N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide

N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide (PubChem CID 163277063) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
PubChem CID163277063
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCC3)c(-c3c(C)ncnc3C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-17-5-7-20(8-6-17)25(30)28-21-9-10-23(31-14-13-29-11-4-12-29)22(15-21)24-18(2)26-16-27-19(24)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,28,30)
InChIKeyMIDVVVHKFWGYCJ-UHFFFAOYSA-N
XLogP4.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 163276830
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 176870037
cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
CID 163276956
2-cyclopropyloxy-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 163276960
2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 176870040
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide
CID 163276858
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277132
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-ethoxycyclopropane-1-carboxamide
CID 163276893
1-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 175885332
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163277173

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide (CID 163277063) is N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(OCCN3CCC3)c(-c3c(C)ncnc3C)c2)cc1.
What is the InChIKey of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide?
The InChIKey is MIDVVVHKFWGYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-5-7-20(8-6-17)25(30)28-21-9-10-23(31-14-13-29-11-4-12-29)22(15-21)24-18(2)26-16-27-19(24)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide?
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide has a molecular weight of 416.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 163277063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).