3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

C18H22N4O3 — CID 73168036

IUPAC3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C18H22N4O3/c1-24-15-9-13(10-16(11-15)25-2)17(23)20-12-14-5-6-19-18(21-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,20,23)
InChIKeyGREOQZZZCTWQFU-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.02
Rot. Bonds6

About 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (PubChem CID 73168036) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
PubChem CID73168036
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C18H22N4O3/c1-24-15-9-13(10-16(11-15)25-2)17(23)20-12-14-5-6-19-18(21-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,20,23)
InChIKeyGREOQZZZCTWQFU-UHFFFAOYSA-N
XLogP2.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (CID 73168036) is 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is GREOQZZZCTWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-15-9-13(10-16(11-15)25-2)17(23)20-12-14-5-6-19-18(21-14)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,20,23).
What are the key properties of 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 342.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 73168036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).