4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid

C18H22N4O2 — CID 122034691

IUPAC4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2ccc(C(=O)O)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-13-10-16(21-18(20-13)22-8-2-3-9-22)12-19-11-14-4-6-15(7-5-14)17(23)24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H,23,24)
InChIKeyGMDCQDFNQFGNDU-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.37
Rot. Bonds6

About 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid

4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid (PubChem CID 122034691) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid
PubChem CID122034691
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2ccc(C(=O)O)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-13-10-16(21-18(20-13)22-8-2-3-9-22)12-19-11-14-4-6-15(7-5-14)17(23)24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H,23,24)
InChIKeyGMDCQDFNQFGNDU-UHFFFAOYSA-N
XLogP2.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
2-(4-methoxyphenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 72718286
5-bromo-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]furan-2-carboxamide
CID 72718310
3,3,3-trifluoro-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352907
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propan-2-amine
CID 55114190
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]cyclobutanecarboxamide
CID 122352828
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2-phenoxyacetamide
CID 122352239
2-(1,3-benzodioxol-5-yl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352849
4-ethyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352319
2-(2-chlorophenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352355
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122352554
4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 91960995

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid (CID 122034691) is 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid is Cc1cc(CNCc2ccc(C(=O)O)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is GMDCQDFNQFGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-10-16(21-18(20-13)22-8-2-3-9-22)12-19-11-14-4-6-15(7-5-14)17(23)24/h4-7,10,19H,2-3,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid?
4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).