1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

C22H29N5O3 — CID 164929662

IUPAC1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-30-19-6-4-3-5-18(19)25-11-13-27(14-12-25)21-15-20(23-16-24-21)26-9-7-17(8-10-26)22(28)29/h3-6,15-17H,2,7-14H2,1H3,(H,28,29)
InChIKeyZDNYWDQDWCTRDE-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.50
Rot. Bonds6

About 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 164929662) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID164929662
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-30-19-6-4-3-5-18(19)25-11-13-27(14-12-25)21-15-20(23-16-24-21)26-9-7-17(8-10-26)22(28)29/h3-6,15-17H,2,7-14H2,1H3,(H,28,29)
InChIKeyZDNYWDQDWCTRDE-UHFFFAOYSA-N
XLogP2.50
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192731
1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 155415195
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269
1-[2-[4-(2-ethoxyphenyl)phenyl]quinolin-4-yl]piperidine-4-carboxylic acid
CID 143206525
1-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 6471615
N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136737
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid
CID 72895135
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 164929662) is 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is CCOc1ccccc1N1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)CC1.
What is the InChIKey of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ZDNYWDQDWCTRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-30-19-6-4-3-5-18(19)25-11-13-27(14-12-25)21-15-20(23-16-24-21)26-9-7-17(8-10-26)22(28)29/h3-6,15-17H,2,7-14H2,1H3,(H,28,29).
What are the key properties of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 411.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164929662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).