N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide

C24H27N5O2 — CID 134798542

IUPACN-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
SMILESCOc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-3-5-18(6-4-17)23(30)27-20-12-15-29(16-13-20)24-25-14-11-22(28-24)26-19-7-9-21(31-2)10-8-19/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyNRISFSCFSOELJC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.94
Rot. Bonds6

About N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide

N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide (PubChem CID 134798542) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
PubChem CID134798542
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
SMILESCOc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-3-5-18(6-4-17)23(30)27-20-12-15-29(16-13-20)24-25-14-11-22(28-24)26-19-7-9-21(31-2)10-8-19/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyNRISFSCFSOELJC-UHFFFAOYSA-N
XLogP3.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide (CID 134798542) is N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide is COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(C)cc4)CC3)n2)cc1.
What is the InChIKey of N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide?
The InChIKey is NRISFSCFSOELJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-3-5-18(6-4-17)23(30)27-20-12-15-29(16-13-20)24-25-14-11-22(28-24)26-19-7-9-21(31-2)10-8-19/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide?
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 134798542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).