4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C27H26N4O2 — CID 58396198

IUPAC4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C27H26N4O2/c1-18(2)33-23-7-4-6-22(16-23)31-27(32)20-10-9-19(3)21(14-20)15-26-24(8-5-12-29-26)25-11-13-28-17-30-25/h4-14,16-18H,15H2,1-3H3,(H,31,32)
InChIKeyPYIAPBNCMVBMHV-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.48
Rot. Bonds7

About 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396198) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396198
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C27H26N4O2/c1-18(2)33-23-7-4-6-22(16-23)31-27(32)20-10-9-19(3)21(14-20)15-26-24(8-5-12-29-26)25-11-13-28-17-30-25/h4-14,16-18H,15H2,1-3H3,(H,31,32)
InChIKeyPYIAPBNCMVBMHV-UHFFFAOYSA-N
XLogP5.48
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-cyclohexylethyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396936
N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58397243
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396537
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396685
4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396669
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 58396931
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396946
2-ethyl-5-methyl-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]pyrazole-3-carboxamide
CID 58397264
N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58396487
4-chloro-N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58397127
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396198) is 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is PYIAPBNCMVBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-18(2)33-23-7-4-6-22(16-23)31-27(32)20-10-9-19(3)21(14-20)15-26-24(8-5-12-29-26)25-11-13-28-17-30-25/h4-14,16-18H,15H2,1-3H3,(H,31,32).
What are the key properties of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).