ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate

C20H25N5O4 — CID 176858337

IUPACethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccccc3OC)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-29-19(27)13-8-10-25(11-9-13)20-22-12-14(17(21)26)18(24-20)23-15-6-4-5-7-16(15)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyKFEPJYOMSHGDJG-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.11
Rot. Bonds7

About ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 176858337) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID176858337
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccccc3OC)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-29-19(27)13-8-10-25(11-9-13)20-22-12-14(17(21)26)18(24-20)23-15-6-4-5-7-16(15)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyKFEPJYOMSHGDJG-UHFFFAOYSA-N
XLogP2.11
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

Tfc007
CID 16040067
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343
2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10526964
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
5-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10574245
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
Cyclopropyl-[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-3-pyridinyl]methanone
CID 10763212
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
2-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 11795906

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate (CID 176858337) is ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccccc3OC)n2)CC1.
What is the InChIKey of ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is KFEPJYOMSHGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-29-19(27)13-8-10-25(11-9-13)20-22-12-14(17(21)26)18(24-20)23-15-6-4-5-7-16(15)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-carbamoyl-4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 176858337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).