3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid

C20H24N4O3 — CID 97205189

IUPAC3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C20H24N4O3/c1-13-17(11-21-20(22-13)23(2)3)18(25)24-9-5-8-16(12-24)14-6-4-7-15(10-14)19(26)27/h4,6-7,10-11,16H,5,8-9,12H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyKKSIXRXBZGGSKX-INIZCTEOSA-N
MW368.44 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 97205189) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID97205189
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C20H24N4O3/c1-13-17(11-21-20(22-13)23(2)3)18(25)24-9-5-8-16(12-24)14-6-4-7-15(10-14)19(26)27/h4,6-7,10-11,16H,5,8-9,12H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyKKSIXRXBZGGSKX-INIZCTEOSA-N
XLogP2.57
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95814462
2-(dimethylamino)-7-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 92594985
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97190483
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid (CID 97205189) is 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid is Cc1nc(N(C)C)ncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is KKSIXRXBZGGSKX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-17(11-21-20(22-13)23(2)3)18(25)24-9-5-8-16(12-24)14-6-4-7-15(10-14)19(26)27/h4,6-7,10-11,16H,5,8-9,12H2,1-3H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97205189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).