ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C19H34N4O4 — CID 142108701

IUPACethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C17H28N4O4.C2H6/c1-12-5-9-20(10-6-12)8-4-7-18-16(23)21-11-14(15(22)25-3)13(2)19-17(21)24;1-2/h12H,4-11H2,1-3H3,(H,18,23)(H,19,24);1-2H3
InChIKeyZRRWWRCIJBYVSM-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.32
Rot. Bonds5

About ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142108701) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142108701
Molecular FormulaC19H34N4O4
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Nameethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C17H28N4O4.C2H6/c1-12-5-9-20(10-6-12)8-4-7-18-16(23)21-11-14(15(22)25-3)13(2)19-17(21)24;1-2/h12H,4-11H2,1-3H3,(H,18,23)(H,19,24);1-2H3
InChIKeyZRRWWRCIJBYVSM-UHFFFAOYSA-N
XLogP2.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 142108701) is ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)CC2)C1.
What is the InChIKey of ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZRRWWRCIJBYVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4.C2H6/c1-12-5-9-20(10-6-12)8-4-7-18-16(23)21-11-14(15(22)25-3)13(2)19-17(21)24;1-2/h12H,4-11H2,1-3H3,(H,18,23)(H,19,24);1-2H3.
What are the key properties of ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142108701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).