1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H22N4O3 — CID 113193922

IUPAC1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nccc(N3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-25-15-4-2-13(3-5-15)12-20-18-19-9-6-16(21-18)22-10-7-14(8-11-22)17(23)24/h2-6,9,14H,7-8,10-12H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyRZEDTXAEIXEYLY-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113193922) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113193922
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nccc(N3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-25-15-4-2-13(3-5-15)12-20-18-19-9-6-16(21-18)22-10-7-14(8-11-22)17(23)24/h2-6,9,14H,7-8,10-12H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyRZEDTXAEIXEYLY-UHFFFAOYSA-N
XLogP2.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19142653
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885070
1-[2-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193887
[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194114
N-[(4-methoxyphenyl)methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 3222630
N-[2-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 112886390
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113193922) is 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is COc1ccc(CNc2nccc(N3CCC(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is RZEDTXAEIXEYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-15-4-2-13(3-5-15)12-20-18-19-9-6-16(21-18)22-10-7-14(8-11-22)17(23)24/h2-6,9,14H,7-8,10-12H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113193922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).