ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate

C20H25N5O3 — CID 53143945

IUPACethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)15-8-10-25(11-9-15)20-23-13-16(17(21)24-20)18(26)22-12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyWJFQYAIALRCVPW-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.77
Rot. Bonds6

About ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 53143945) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID53143945
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)15-8-10-25(11-9-15)20-23-13-16(17(21)24-20)18(26)22-12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyWJFQYAIALRCVPW-UHFFFAOYSA-N
XLogP1.77
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-benzyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53143942
4-amino-N-benzyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 53143954
4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 53143983
ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 176858297
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
2-amino-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 1487920
4-amino-N-[(2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143993
4-amino-N-(4-ethoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53336252
4-amino-2-(4-ethylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143924
4-amino-N-phenyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53336276
N-benzyl-1-(9-methylpurin-2-yl)piperidine-4-carboxamide
CID 157018162
4-methyl-N-[(4-methylphenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505324

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 53143945) is ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1.
What is the InChIKey of ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is WJFQYAIALRCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-2-28-19(27)15-8-10-25(11-9-15)20-23-13-16(17(21)24-20)18(26)22-12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,22,26)(H2,21,23,24).
What are the key properties of ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 53143945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).