tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate

C25H35N5O4 — CID 56640791

IUPACtert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)COc1cc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)ncn1
InChIInChI=1S/C25H35N5O4/c1-18(2)16-33-21-15-20(26-17-27-21)29-11-13-30(14-12-29)23(31)22(19-9-7-6-8-10-19)28-24(32)34-25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,28,32)/t22-/m1/s1
InChIKeyOQPMZVYQUZUXFO-JOCHJYFZSA-N
MW469.59 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 56640791) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID56640791
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)COc1cc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)ncn1
InChIInChI=1S/C25H35N5O4/c1-18(2)16-33-21-15-20(26-17-27-21)29-11-13-30(14-12-29)23(31)22(19-9-7-6-8-10-19)28-24(32)34-25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,28,32)/t22-/m1/s1
InChIKeyOQPMZVYQUZUXFO-JOCHJYFZSA-N
XLogP3.43
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-(2-morpholin-4-yl-pyrimidin-4-yloxymethyl)-cyclobutylmethyl ester
CID 10128987
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[2-(4-phenyl-piperazin-1-yl)-pyrimidin-4-yloxymethyl]-cyclobutylmethyl ester
CID 10129345
(1-{[(2-chloro-4-pyrimidinyl)oxy]methyl}cyclobutyl)methyl (1S)-1-(oxo{[(1R)-1-phenylethyl]amino}acetyl)pentylcarbamate
CID 10152540
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxymethyl]-cyclobutylmethyl ester
CID 10196730
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[3-(2-chloro-pyrimidin-4-yloxy)-propyl]-cyclobutylmethyl ester
CID 11214912
(2S)-2-[(6-methoxypyrimidin-4-yl)amino]-3-phenylpropanamide
CID 50954418
(2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide
CID 50975266
2-[(4-methoxypyrimidin-2-yl)amino]-N,N-dimethyl-3-phenylpropanamide
CID 75433246
Methyl 4-[[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate
CID 172433965
1-(4-(6-Isopropoxy-2-methylpyrimidin-4-yl)piperazin-1-yl)-3-phenylpropan-1-one
CID 42473388
1-(2-Ethylphenyl)-3-(2-{[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxy}ethyl)urea
CID 44069704
1-Benzyl-3-(2-{[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxy}ethyl)urea
CID 44069705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 56640791) is tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)COc1cc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)ncn1.
What is the InChIKey of tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is OQPMZVYQUZUXFO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-18(2)16-33-21-15-20(26-17-27-21)29-11-13-30(14-12-29)23(31)22(19-9-7-6-8-10-19)28-24(32)34-25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,28,32)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 56640791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).