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

C18H21N5O3 — CID 19149383

IUPAC1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1
InChIInChI=1S/C18H21N5O3/c1-11(24)12-2-4-14(5-3-12)22-16-15(19)17(21-10-20-16)23-8-6-13(7-9-23)18(25)26/h2-5,10,13H,6-9,19H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyMCLSNTDEEAYPOT-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.31
Rot. Bonds5

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

1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 19149383) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID19149383
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1
InChIInChI=1S/C18H21N5O3/c1-11(24)12-2-4-14(5-3-12)22-16-15(19)17(21-10-20-16)23-8-6-13(7-9-23)18(25)26/h2-5,10,13H,6-9,19H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyMCLSNTDEEAYPOT-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

methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
1-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19148218
N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291
1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547393
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
1-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19144981
1-(5,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 19137230

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid (CID 19149383) is 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid is CC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1.
What is the InChIKey of 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is MCLSNTDEEAYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11(24)12-2-4-14(5-3-12)22-16-15(19)17(21-10-20-16)23-8-6-13(7-9-23)18(25)26/h2-5,10,13H,6-9,19H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(4-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-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 19149383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).