ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid

C32H52N8O4 — CID 157231341

IUPACethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cnc(NCCCC2CCN(C)CC2)nc1C.Cc1nc(NCCCC2CCN(C)CC2)ncc1C(=O)O
InChIInChI=1S/C17H28N4O2.C15H24N4O2/c1-4-23-16(22)15-12-19-17(20-13(15)2)18-9-5-6-14-7-10-21(3)11-8-14;1-11-13(14(20)21)10-17-15(18-11)16-7-3-4-12-5-8-19(2)9-6-12/h12,14H,4-11H2,1-3H3,(H,18,19,20);10,12H,3-9H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyAUDIAOKPRVMFGY-UHFFFAOYSA-N
MW612.82 g/mol
LogP4.51
Rot. Bonds13

About ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid

ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid (PubChem CID 157231341) has the molecular formula C32H52N8O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
PubChem CID157231341
Molecular FormulaC32H52N8O4
Molecular Weight612.82 g/mol
Exact Mass612.41
IUPAC Nameethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cnc(NCCCC2CCN(C)CC2)nc1C.Cc1nc(NCCCC2CCN(C)CC2)ncc1C(=O)O
InChIInChI=1S/C17H28N4O2.C15H24N4O2/c1-4-23-16(22)15-12-19-17(20-13(15)2)18-9-5-6-14-7-10-21(3)11-8-14;1-11-13(14(20)21)10-17-15(18-11)16-7-3-4-12-5-8-19(2)9-6-12/h12,14H,4-11H2,1-3H3,(H,18,19,20);10,12H,3-9H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyAUDIAOKPRVMFGY-UHFFFAOYSA-N
XLogP4.51
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid (CID 157231341) is ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid is CCOC(=O)c1cnc(NCCCC2CCN(C)CC2)nc1C.Cc1nc(NCCCC2CCN(C)CC2)ncc1C(=O)O.
What is the InChIKey of ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid?
The InChIKey is AUDIAOKPRVMFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C15H24N4O2/c1-4-23-16(22)15-12-19-17(20-13(15)2)18-9-5-6-14-7-10-21(3)11-8-14;1-11-13(14(20)21)10-17-15(18-11)16-7-3-4-12-5-8-19(2)9-6-12/h12,14H,4-11H2,1-3H3,(H,18,19,20);10,12H,3-9H2,1-2H3,(H,20,21)(H,16,17,18).
What are the key properties of ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid?
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid has a molecular weight of 612.82 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157231341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).