8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one

C23H22N4O3 — CID 89479035

IUPAC8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC3(COC3)C2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H22N4O3/c1-16(17-8-4-2-5-9-17)25-21-24-13-12-19(26-21)27-20(18-10-6-3-7-11-18)23(14-29-15-23)30-22(27)28/h2-13,16,20H,14-15H2,1H3,(H,24,25,26)/t16-,20?/m0/s1
InChIKeyXHGYTCDIBZJNNA-DJZRFWRSSA-N
MW402.45 g/mol
LogP4.12
Rot. Bonds5

About 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one

8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one (PubChem CID 89479035) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one
PubChem CID89479035
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC3(COC3)C2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H22N4O3/c1-16(17-8-4-2-5-9-17)25-21-24-13-12-19(26-21)27-20(18-10-6-3-7-11-18)23(14-29-15-23)30-22(27)28/h2-13,16,20H,14-15H2,1H3,(H,24,25,26)/t16-,20?/m0/s1
InChIKeyXHGYTCDIBZJNNA-DJZRFWRSSA-N
XLogP4.12
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one (CID 89479035) is 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one is C[C@H](Nc1nccc(N2C(=O)OC3(COC3)C2c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is XHGYTCDIBZJNNA-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16(17-8-4-2-5-9-17)25-21-24-13-12-19(26-21)27-20(18-10-6-3-7-11-18)23(14-29-15-23)30-22(27)28/h2-13,16,20H,14-15H2,1H3,(H,24,25,26)/t16-,20?/m0/s1.
What are the key properties of 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one?
8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 402.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 89479035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).