1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid

C18H21N5O3 — CID 22547552

IUPAC1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)c1
InChIInChI=1S/C18H21N5O3/c1-11(24)13-3-2-4-14(9-13)22-16-15(19)17(21-10-20-16)23-7-5-12(6-8-23)18(25)26/h2-4,9-10,12H,5-8,19H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyJABVMCAENOORBX-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.31
Rot. Bonds5

About 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22547552) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22547552
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)c1
InChIInChI=1S/C18H21N5O3/c1-11(24)13-3-2-4-14(9-13)22-16-15(19)17(21-10-20-16)23-7-5-12(6-8-23)18(25)26/h2-4,9-10,12H,5-8,19H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyJABVMCAENOORBX-UHFFFAOYSA-N
XLogP2.31
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547393
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547538
1-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19144981
1-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19148218

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22547552) is 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid is CC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)c1.
What is the InChIKey of 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is JABVMCAENOORBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11(24)13-3-2-4-14(9-13)22-16-15(19)17(21-10-20-16)23-7-5-12(6-8-23)18(25)26/h2-4,9-10,12H,5-8,19H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22547552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).