3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione

C24H26F2N4O3 — CID 67144433

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione
SMILESCc1c(N2CCOCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C24H26F2N4O3/c1-16-22(28-10-12-33-13-11-28)23(31)30(15-21(27)17-6-3-2-4-7-17)24(32)29(16)14-18-19(25)8-5-9-20(18)26/h2-9,21H,10-15,27H2,1H3/t21-/m0/s1
InChIKeyBVBJTSDKWIWDSQ-NRFANRHFSA-N
MW456.49 g/mol
LogP2.18
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione (PubChem CID 67144433) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione
PubChem CID67144433
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione
SMILESCc1c(N2CCOCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C24H26F2N4O3/c1-16-22(28-10-12-33-13-11-28)23(31)30(15-21(27)17-6-3-2-4-7-17)24(32)29(16)14-18-19(25)8-5-9-20(18)26/h2-9,21H,10-15,27H2,1H3/t21-/m0/s1
InChIKeyBVBJTSDKWIWDSQ-NRFANRHFSA-N
XLogP2.18
TPSA82.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione (CID 67144433) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione is Cc1c(N2CCOCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione?
The InChIKey is BVBJTSDKWIWDSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-16-22(28-10-12-33-13-11-28)23(31)30(15-21(27)17-6-3-2-4-7-17)24(32)29(16)14-18-19(25)8-5-9-20(18)26/h2-9,21H,10-15,27H2,1H3/t21-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione has a molecular weight of 456.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione is sourced from PubChem (CID 67144433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).