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

C23H22N4O3 — CID 97205197

IUPAC3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESNc1ncc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3/c24-23-25-13-19(20(26-23)15-6-2-1-3-7-15)21(28)27-11-5-10-18(14-27)16-8-4-9-17(12-16)22(29)30/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,29,30)(H2,24,25,26)/t18-/m0/s1
InChIKeyFBIACOPDPBCTNW-SFHVURJKSA-N
MW402.45 g/mol
LogP3.44
Rot. Bonds4

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

3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97205197) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97205197
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESNc1ncc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3/c24-23-25-13-19(20(26-23)15-6-2-1-3-7-15)21(28)27-11-5-10-18(14-27)16-8-4-9-17(12-16)22(29)30/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,29,30)(H2,24,25,26)/t18-/m0/s1
InChIKeyFBIACOPDPBCTNW-SFHVURJKSA-N
XLogP3.44
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
4-[2-[4-(Dimethylcarbamoyl)anilino]pyrimidin-5-yl]benzoic acid
CID 145987956
4-[6-Amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
CID 162647383
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452
4-(2-Anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164614684
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
2-Amino-4-phenylpyrimidine-5-carboxylic acid
CID 254927

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (CID 97205197) is 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is Nc1ncc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is FBIACOPDPBCTNW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-23-25-13-19(20(26-23)15-6-2-1-3-7-15)21(28)27-11-5-10-18(14-27)16-8-4-9-17(12-16)22(29)30/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,29,30)(H2,24,25,26)/t18-/m0/s1.
What are the key properties of 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97205197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).