3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

C17H20N4O2 — CID 91967105

IUPAC3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C17H20N4O2/c1-23-15-6-4-5-13(11-15)16(22)19-12-14-7-8-18-17(20-14)21-9-2-3-10-21/h4-8,11H,2-3,9-10,12H2,1H3,(H,19,22)
InChIKeyLJAIYYLNDDXKPO-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.02
Rot. Bonds5

About 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (PubChem CID 91967105) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
PubChem CID91967105
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C17H20N4O2/c1-23-15-6-4-5-13(11-15)16(22)19-12-14-7-8-18-17(20-14)21-9-2-3-10-21/h4-8,11H,2-3,9-10,12H2,1H3,(H,19,22)
InChIKeyLJAIYYLNDDXKPO-UHFFFAOYSA-N
XLogP2.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-iodo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353315
2-(4-methoxyphenoxy)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353098
4-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967226
3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122352195
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 91967117
2-phenoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353084
(E)-3-(4-methoxyphenyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122353175
4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122352085
5-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 122352001
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 138994491
2-naphthalen-1-yl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353105

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (CID 91967105) is 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is COc1cccc(C(=O)NCc2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is LJAIYYLNDDXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-23-15-6-4-5-13(11-15)16(22)19-12-14-7-8-18-17(20-14)21-9-2-3-10-21/h4-8,11H,2-3,9-10,12H2,1H3,(H,19,22).
What are the key properties of 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 91967105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).