ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate

C22H27N3O3 — CID 45488624

IUPACethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(-c2ccccc2)nc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H27N3O3/c1-4-17-18(22(27)28-5-2)19(21(26)25-13-11-15(3)12-14-25)24-20(23-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyICXLIWQRUYHRNA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.75
Rot. Bonds5

About ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate

ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 45488624) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
PubChem CID45488624
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(-c2ccccc2)nc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H27N3O3/c1-4-17-18(22(27)28-5-2)19(21(26)25-13-11-15(3)12-14-25)24-20(23-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyICXLIWQRUYHRNA-UHFFFAOYSA-N
XLogP3.75
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate (CID 45488624) is ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(-c2ccccc2)nc1C(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is ICXLIWQRUYHRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-17-18(22(27)28-5-2)19(21(26)25-13-11-15(3)12-14-25)24-20(23-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3.
What are the key properties of ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 45488624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).