ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C19H31N5O3 — CID 109331939

IUPACethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(C(=O)NCCC(C)C)n2)CC1
InChIInChI=1S/C19H31N5O3/c1-5-27-19(26)24-10-7-15(8-11-24)22-18-21-14(4)12-16(23-18)17(25)20-9-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyPCQVRXZVITVNHS-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.59
Rot. Bonds7

About ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 109331939) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID109331939
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nameethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(C(=O)NCCC(C)C)n2)CC1
InChIInChI=1S/C19H31N5O3/c1-5-27-19(26)24-10-7-15(8-11-24)22-18-21-14(4)12-16(23-18)17(25)20-9-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyPCQVRXZVITVNHS-UHFFFAOYSA-N
XLogP2.59
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cycloheptylamino)-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109332847
ethyl 4-[[4-methyl-6-(pyridin-4-ylmethylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109330240
ethyl 4-[[4-(diethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331937
ethyl 4-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112908519
ethyl 4-[[5-(3-methylbutylcarbamoyl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109238248
ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109320089
2-(cyclopentylamino)-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109320990
2-(cyclohexylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319065
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101
N-butyl-2-(cyclopentylamino)-6-methylpyrimidine-4-carboxamide
CID 109320611
2-(tert-butylamino)-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109332607
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 109331939) is ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(C)cc(C(=O)NCCC(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is PCQVRXZVITVNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-5-27-19(26)24-10-7-15(8-11-24)22-18-21-14(4)12-16(23-18)17(25)20-9-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,20,25)(H,21,22,23).
What are the key properties of ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).