3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione

C29H29F2N5O2 — CID 67144360

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione
SMILESCc1c(N2CCC(c3cccnc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C29H29F2N5O2/c1-19-27(34-14-12-22(16-34)21-9-6-13-33-15-21)28(37)36(18-26(32)20-7-3-2-4-8-20)29(38)35(19)17-23-24(30)10-5-11-25(23)31/h2-11,13,15,22,26H,12,14,16-18,32H2,1H3/t22?,26-/m0/s1
InChIKeyYEZZTIRFSKPKBF-XGCAABAXSA-N
MW517.58 g/mol
LogP3.73
Rot. Bonds7

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione (PubChem CID 67144360) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione
PubChem CID67144360
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione
SMILESCc1c(N2CCC(c3cccnc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C29H29F2N5O2/c1-19-27(34-14-12-22(16-34)21-9-6-13-33-15-21)28(37)36(18-26(32)20-7-3-2-4-8-20)29(38)35(19)17-23-24(30)10-5-11-25(23)31/h2-11,13,15,22,26H,12,14,16-18,32H2,1H3/t22?,26-/m0/s1
InChIKeyYEZZTIRFSKPKBF-XGCAABAXSA-N
XLogP3.73
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.73
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-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione (CID 67144360) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione is Cc1c(N2CCC(c3cccnc3)C2)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-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione?
The InChIKey is YEZZTIRFSKPKBF-XGCAABAXSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-19-27(34-14-12-22(16-34)21-9-6-13-33-15-21)28(37)36(18-26(32)20-7-3-2-4-8-20)29(38)35(19)17-23-24(30)10-5-11-25(23)31/h2-11,13,15,22,26H,12,14,16-18,32H2,1H3/t22?,26-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione has a molecular weight of 517.58 g/mol, XLogP of 3.73, 7 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-(3-pyridin-3-ylpyrrolidin-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 67144360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).