tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate

C24H27ClN4O2 — CID 58279838

IUPACtert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate
SMILESCc1nc(-c2ccccn2)nc(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1Cl
InChIInChI=1S/C24H27ClN4O2/c1-16-21(25)19(28-22(27-16)20-12-8-9-15-26-20)14-13-18(17-10-6-5-7-11-17)29-23(30)31-24(2,3)4/h5-12,15,18H,13-14H2,1-4H3,(H,29,30)/t18-/m0/s1
InChIKeyVEPMTZOQNRNYRS-SFHVURJKSA-N
MW438.96 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate (PubChem CID 58279838) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate
PubChem CID58279838
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate
SMILESCc1nc(-c2ccccn2)nc(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1Cl
InChIInChI=1S/C24H27ClN4O2/c1-16-21(25)19(28-22(27-16)20-12-8-9-15-26-20)14-13-18(17-10-6-5-7-11-17)29-23(30)31-24(2,3)4/h5-12,15,18H,13-14H2,1-4H3,(H,29,30)/t18-/m0/s1
InChIKeyVEPMTZOQNRNYRS-SFHVURJKSA-N
XLogP5.70
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate (CID 58279838) is tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate is Cc1nc(-c2ccccn2)nc(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1Cl.
What is the InChIKey of tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate?
The InChIKey is VEPMTZOQNRNYRS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-16-21(25)19(28-22(27-16)20-12-8-9-15-26-20)14-13-18(17-10-6-5-7-11-17)29-23(30)31-24(2,3)4/h5-12,15,18H,13-14H2,1-4H3,(H,29,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate has a molecular weight of 438.96 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1-phenylpropyl]carbamate is sourced from PubChem (CID 58279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).