3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide

C18H21FN4O2 — CID 122317873

IUPAC3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)cc1F
InChIInChI=1S/C18H21FN4O2/c1-12-9-17(23-7-3-4-8-23)22-16(21-12)11-20-18(24)13-5-6-15(25-2)14(19)10-13/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24)
InChIKeyOPEVUBDJPSPLOV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.46
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide

3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 122317873) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
PubChem CID122317873
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)cc1F
InChIInChI=1S/C18H21FN4O2/c1-12-9-17(23-7-3-4-8-23)22-16(21-12)11-20-18(24)13-5-6-15(25-2)14(19)10-13/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24)
InChIKeyOPEVUBDJPSPLOV-UHFFFAOYSA-N
XLogP2.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966844
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
2,3,4-trifluoro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318276
4-cyano-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318242
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122317863
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318416
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122318097
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339788
1-(2-methoxyphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 71807403
3-fluoro-4-methyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318546
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 122317868

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide (CID 122317873) is 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide is COc1ccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The InChIKey is OPEVUBDJPSPLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-9-17(23-7-3-4-8-23)22-16(21-12)11-20-18(24)13-5-6-15(25-2)14(19)10-13/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide?
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 344.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 122317873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).