4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

C18H22N4O4 — CID 91915904

IUPAC4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOCc1nc(N2CCN(c3ccc(OC)cc3)CC2)ncc1C(=O)O
InChIInChI=1S/C18H22N4O4/c1-25-12-16-15(17(23)24)11-19-18(20-16)22-9-7-21(8-10-22)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,23,24)
InChIKeyNKJGEMQIAYKKCU-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.66
Rot. Bonds6

About 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 91915904) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID91915904
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOCc1nc(N2CCN(c3ccc(OC)cc3)CC2)ncc1C(=O)O
InChIInChI=1S/C18H22N4O4/c1-25-12-16-15(17(23)24)11-19-18(20-16)22-9-7-21(8-10-22)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,23,24)
InChIKeyNKJGEMQIAYKKCU-UHFFFAOYSA-N
XLogP1.66
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(4-ethoxyphenyl)amino]-4-methylpyrimidine-5-carboxylate
CID 666538
5-[4-(4-Methoxyphenyl)piperazine-1-carbonyl]-4-methyl-2-(methylsulfanyl)pyrimidine
CID 16021802
5-[4-(4-Methoxyphenyl)piperazine-1-carbonyl]-4-methyl-2-(pyrrolidin-1-YL)pyrimidine
CID 16028210
6-(4-ethoxyphenyl)-2-(pyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-5(6H)-one
CID 30467465
N-(4-methoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345578
4-[(4-Fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 75537944
4-[(3-Fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 75537945
4-(Phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 75538626
4-[(4-Fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 75538627
N-(4-methoxyphenyl)-4-methyl-2-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 92639481
4-(3-Methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 91915910
5-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-YL)pyrimidine
CID 46345536

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 91915904) is 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is COCc1nc(N2CCN(c3ccc(OC)cc3)CC2)ncc1C(=O)O.
What is the InChIKey of 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is NKJGEMQIAYKKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-12-16-15(17(23)24)11-19-18(20-16)22-9-7-21(8-10-22)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,23,24).
What are the key properties of 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).