N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide

C22H29N5O2 — CID 53165603

IUPACN-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCCC2)CC1
InChIInChI=1S/C22H29N5O2/c1-29-20-7-3-2-6-18(20)14-24-22(28)17-8-12-26(13-9-17)19-15-23-16-25-21(19)27-10-4-5-11-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,28)
InChIKeyFRUZDOKGLMFTSN-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.62
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide

N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide (PubChem CID 53165603) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
PubChem CID53165603
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCCC2)CC1
InChIInChI=1S/C22H29N5O2/c1-29-20-7-3-2-6-18(20)14-24-22(28)17-8-12-26(13-9-17)19-15-23-16-25-21(19)27-10-4-5-11-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,28)
InChIKeyFRUZDOKGLMFTSN-UHFFFAOYSA-N
XLogP2.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide (CID 53165603) is N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCCC2)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The InChIKey is FRUZDOKGLMFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-20-7-3-2-6-18(20)14-24-22(28)17-8-12-26(13-9-17)19-15-23-16-25-21(19)27-10-4-5-11-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53165603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).