1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

C18H20N4O4 — CID 70773035

IUPAC1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESCNc1ncc(C(=O)N2CCC(Oc3ccccc3)(C(=O)O)CC2)cn1
InChIInChI=1S/C18H20N4O4/c1-19-17-20-11-13(12-21-17)15(23)22-9-7-18(8-10-22,16(24)25)26-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyXINBHOFOHFENSU-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.66
Rot. Bonds5

About 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid (PubChem CID 70773035) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
PubChem CID70773035
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESCNc1ncc(C(=O)N2CCC(Oc3ccccc3)(C(=O)O)CC2)cn1
InChIInChI=1S/C18H20N4O4/c1-19-17-20-11-13(12-21-17)15(23)22-9-7-18(8-10-22,16(24)25)26-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyXINBHOFOHFENSU-UHFFFAOYSA-N
XLogP1.66
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[2-(methylamino)pyrimidine-5-carbonyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70710366
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
CID 56885721
4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
(2-anilinopyrimidin-5-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56740872
1-[(3R)-oxolane-3-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
CID 95880890
1-(1-methylpiperidine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
CID 56887966
4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 70711344
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 46978998
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methoxyanilino)pyrimidin-5-yl]methanone
CID 109261611

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid (CID 70773035) is 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid is CNc1ncc(C(=O)N2CCC(Oc3ccccc3)(C(=O)O)CC2)cn1.
What is the InChIKey of 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid?
The InChIKey is XINBHOFOHFENSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-19-17-20-11-13(12-21-17)15(23)22-9-7-18(8-10-22,16(24)25)26-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,24,25)(H,19,20,21).
What are the key properties of 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid?
1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 70773035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).