N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

C24H27N5O2 — CID 134801584

IUPACN-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2nccc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-5-9-19(10-6-17)27-22-13-14-25-24(28-22)29-15-3-4-21(29)23(30)26-16-18-7-11-20(31-2)12-8-18/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyIGXZJRBGNMDGNE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.82
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134801584) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID134801584
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2nccc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-5-9-19(10-6-17)27-22-13-14-25-24(28-22)29-15-3-4-21(29)23(30)26-16-18-7-11-20(31-2)12-8-18/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyIGXZJRBGNMDGNE-UHFFFAOYSA-N
XLogP3.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 134801584) is N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCCN2c2nccc(Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IGXZJRBGNMDGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-5-9-19(10-6-17)27-22-13-14-25-24(28-22)29-15-3-4-21(29)23(30)26-16-18-7-11-20(31-2)12-8-18/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134801584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).