tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

C23H30N4O4 — CID 86667667

IUPACtert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCc1nc(N2CCOCC2)nc(C)c1-c1cccc2c1OC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O4/c1-14-19(15(2)25-21(24-14)27-9-11-29-12-10-27)17-8-6-7-16-18(13-30-20(16)17)26-22(28)31-23(3,4)5/h6-8,18H,9-13H2,1-5H3,(H,26,28)/t18-/m1/s1
InChIKeyPXQFDMILUOTQDX-GOSISDBHSA-N
MW426.52 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 86667667) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID86667667
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCc1nc(N2CCOCC2)nc(C)c1-c1cccc2c1OC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O4/c1-14-19(15(2)25-21(24-14)27-9-11-29-12-10-27)17-8-6-7-16-18(13-30-20(16)17)26-22(28)31-23(3,4)5/h6-8,18H,9-13H2,1-5H3,(H,26,28)/t18-/m1/s1
InChIKeyPXQFDMILUOTQDX-GOSISDBHSA-N
XLogP3.56
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 86667667) is tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is Cc1nc(N2CCOCC2)nc(C)c1-c1cccc2c1OC[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is PXQFDMILUOTQDX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14-19(15(2)25-21(24-14)27-9-11-29-12-10-27)17-8-6-7-16-18(13-30-20(16)17)26-22(28)31-23(3,4)5/h6-8,18H,9-13H2,1-5H3,(H,26,28)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 86667667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).