3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

C25H28F3N3O3 — CID 11236870

IUPAC3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F
InChIInChI=1S/C25H28F3N3O3/c1-14(2)11-16(29)12-31-24(32)22(17-7-5-10-21(34-4)23(17)28)15(3)30(25(31)33)13-18-19(26)8-6-9-20(18)27/h5-10,14,16H,11-13,29H2,1-4H3/t16-/m1/s1
InChIKeyMAXNMKDHPDZTAV-MRXNPFEDSA-N
MW475.51 g/mol
LogP3.83
Rot. Bonds8

About 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (PubChem CID 11236870) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
PubChem CID11236870
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F
InChIInChI=1S/C25H28F3N3O3/c1-14(2)11-16(29)12-31-24(32)22(17-7-5-10-21(34-4)23(17)28)15(3)30(25(31)33)13-18-19(26)8-6-9-20(18)27/h5-10,14,16H,11-13,29H2,1-4H3/t16-/m1/s1
InChIKeyMAXNMKDHPDZTAV-MRXNPFEDSA-N
XLogP3.83
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (CID 11236870) is 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F.
What is the InChIKey of 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?
The InChIKey is MAXNMKDHPDZTAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-14(2)11-16(29)12-31-24(32)22(17-7-5-10-21(34-4)23(17)28)15(3)30(25(31)33)13-18-19(26)8-6-9-20(18)27/h5-10,14,16H,11-13,29H2,1-4H3/t16-/m1/s1.
What are the key properties of 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 475.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11236870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).