1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid

C18H22N4O4 — CID 56915236

IUPAC1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccccc2)CCN(c2cc(NCCO)ncn2)CC1
InChIInChI=1S/C18H22N4O4/c23-11-8-19-15-12-16(21-13-20-15)22-9-6-18(7-10-22,17(24)25)26-14-4-2-1-3-5-14/h1-5,12-13,23H,6-11H2,(H,24,25)(H,19,20,21)
InChIKeyNLRBXHKPRDOIMK-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.38
Rot. Bonds7

About 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid

1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid (PubChem CID 56915236) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid
PubChem CID56915236
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccccc2)CCN(c2cc(NCCO)ncn2)CC1
InChIInChI=1S/C18H22N4O4/c23-11-8-19-15-12-16(21-13-20-15)22-9-6-18(7-10-22,17(24)25)26-14-4-2-1-3-5-14/h1-5,12-13,23H,6-11H2,(H,24,25)(H,19,20,21)
InChIKeyNLRBXHKPRDOIMK-UHFFFAOYSA-N
XLogP1.38
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56901457
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
CID 56883865
4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56912254
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 56863825
2-[[6-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 56752776
2-phenylmethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327629
1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
5-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327578
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]quinoxaline-2-carboxamide
CID 122327585
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
CID 156603350

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid (CID 56915236) is 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid is O=C(O)C1(Oc2ccccc2)CCN(c2cc(NCCO)ncn2)CC1.
What is the InChIKey of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid?
The InChIKey is NLRBXHKPRDOIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-11-8-19-15-12-16(21-13-20-15)22-9-6-18(7-10-22,17(24)25)26-14-4-2-1-3-5-14/h1-5,12-13,23H,6-11H2,(H,24,25)(H,19,20,21).
What are the key properties of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid?
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 56915236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).