(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

C19H24N4O4 — CID 97208791

IUPAC(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESCOCCOc1ccc([C@H](C(=O)O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O4/c1-26-13-14-27-16-5-3-15(4-6-16)17(18(24)25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,17H,9-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyKHZJMZAFJFXREZ-QGZVFWFLSA-N
MW372.43 g/mol
LogP1.45
Rot. Bonds8

About (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 97208791) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
PubChem CID97208791
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESCOCCOc1ccc([C@H](C(=O)O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O4/c1-26-13-14-27-16-5-3-15(4-6-16)17(18(24)25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,17H,9-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyKHZJMZAFJFXREZ-QGZVFWFLSA-N
XLogP1.45
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 136552232
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
2-chloro-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 112512422
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (CID 97208791) is (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is COCCOc1ccc([C@H](C(=O)O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is KHZJMZAFJFXREZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-26-13-14-27-16-5-3-15(4-6-16)17(18(24)25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,17H,9-14H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 372.43 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 97208791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).