tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H39N5O6 — CID 162375545

IUPACtert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCON(C)C(=O)c1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(O[C@@H](C)C2CCCN2C)n1
InChIInChI=1S/C24H39N5O6/c1-16(18-9-8-12-27(18)5)33-19-15-20(26-21(25-19)22(30)28(6)32-7)34-17-10-13-29(14-11-17)23(31)35-24(2,3)4/h15-18H,8-14H2,1-7H3/t16-,18?/m0/s1
InChIKeyVHCBFNAGDUUYCQ-ATNAJCNCSA-N
MW493.61 g/mol
LogP2.75
Rot. Bonds7

About tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 162375545) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID162375545
Molecular FormulaC24H39N5O6
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC Nametert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCON(C)C(=O)c1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(O[C@@H](C)C2CCCN2C)n1
InChIInChI=1S/C24H39N5O6/c1-16(18-9-8-12-27(18)5)33-19-15-20(26-21(25-19)22(30)28(6)32-7)34-17-10-13-29(14-11-17)23(31)35-24(2,3)4/h15-18H,8-14H2,1-7H3/t16-,18?/m0/s1
InChIKeyVHCBFNAGDUUYCQ-ATNAJCNCSA-N
XLogP2.75
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 174082329
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride
CID 175918938
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67954436
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 162375545) is tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CON(C)C(=O)c1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(O[C@@H](C)C2CCCN2C)n1.
What is the InChIKey of tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is VHCBFNAGDUUYCQ-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-16(18-9-8-12-27(18)5)33-19-15-20(26-21(25-19)22(30)28(6)32-7)34-17-10-13-29(14-11-17)23(31)35-24(2,3)4/h15-18H,8-14H2,1-7H3/t16-,18?/m0/s1.
What are the key properties of tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 162375545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).