3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione

C25H29ClFN3O3 — CID 58665138

IUPAC3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(C)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1Cl
InChIInChI=1S/C25H29ClFN3O3/c1-15(2)11-17(28)12-30-24(31)20(18-8-6-10-22(33-4)23(18)26)14-29(25(30)32)13-19-16(3)7-5-9-21(19)27/h5-10,14-15,17H,11-13,28H2,1-4H3/t17-/m1/s1
InChIKeyJFRUPKYALJTDGE-QGZVFWFLSA-N
MW473.98 g/mol
LogP4.21
Rot. Bonds8

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

3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 58665138) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID58665138
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(C)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1Cl
InChIInChI=1S/C25H29ClFN3O3/c1-15(2)11-17(28)12-30-24(31)20(18-8-6-10-22(33-4)23(18)26)14-29(25(30)32)13-19-16(3)7-5-9-21(19)27/h5-10,14-15,17H,11-13,28H2,1-4H3/t17-/m1/s1
InChIKeyJFRUPKYALJTDGE-QGZVFWFLSA-N
XLogP4.21
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.21
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]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione (CID 58665138) is 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(C)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1Cl.
What is the InChIKey of 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is JFRUPKYALJTDGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-15(2)11-17(28)12-30-24(31)20(18-8-6-10-22(33-4)23(18)26)14-29(25(30)32)13-19-16(3)7-5-9-21(19)27/h5-10,14-15,17H,11-13,28H2,1-4H3/t17-/m1/s1.
What are the key properties of 3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 473.98 g/mol, XLogP of 4.21, 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]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58665138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).