[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate

C17H19FN4O2 — CID 100741145

IUPAC[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)O[C@H]1CCCN(c2ccnc(N)n2)C1
InChIInChI=1S/C17H19FN4O2/c1-11-4-5-12(18)9-14(11)16(23)24-13-3-2-8-22(10-13)15-6-7-20-17(19)21-15/h4-7,9,13H,2-3,8,10H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyUFJGKNVYONTFMT-ZDUSSCGKSA-N
MW330.36 g/mol
LogP2.33
Rot. Bonds3

About [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate

[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate (PubChem CID 100741145) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate
PubChem CID100741145
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)O[C@H]1CCCN(c2ccnc(N)n2)C1
InChIInChI=1S/C17H19FN4O2/c1-11-4-5-12(18)9-14(11)16(23)24-13-3-2-8-22(10-13)15-6-7-20-17(19)21-15/h4-7,9,13H,2-3,8,10H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyUFJGKNVYONTFMT-ZDUSSCGKSA-N
XLogP2.33
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411050
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentanoic acid methyl ester
CID 15729914
Benzoic acid 1-(4-fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl ester
CID 15729922
Ethyl 3-[[2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353046
Ethyl 3-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90358082
[2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] benzoate
CID 9819412
3-[2-(Dimethylamino)-4-morpholin-2-ylpyrimidin-5-yl]benzamide
CID 66509789
4-(2-(Dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl)benzamide
CID 66509790
2-[[2-(2-Pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid
CID 110116329
2-[[2-[2-(6-Methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110116447
2-Diethylaminoethyl 2-fluoro-4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353089
[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate
CID 166440608

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate?
The IUPAC name of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate (CID 100741145) is [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate.
What is the SMILES notation for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate?
The canonical SMILES for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)O[C@H]1CCCN(c2ccnc(N)n2)C1.
What is the InChIKey of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate?
The InChIKey is UFJGKNVYONTFMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11-4-5-12(18)9-14(11)16(23)24-13-3-2-8-22(10-13)15-6-7-20-17(19)21-15/h4-7,9,13H,2-3,8,10H2,1H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate?
[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate has a molecular weight of 330.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 100741145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).