methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate

C24H28FN3O4 — CID 58082861

IUPACmethyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)c(OC)c1
InChIInChI=1S/C24H28FN3O4/c1-23(2)21(30)28(4)22(26)27-24(23,3)17-12-14(7-10-18(17)25)11-15-8-9-16(20(29)32-6)13-19(15)31-5/h7-10,12-13H,11H2,1-6H3,(H2,26,27)/t24-/m1/s1
InChIKeyQJIAMJMCCBXRCI-XMMPIXPASA-N
MW441.50 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate

methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate (PubChem CID 58082861) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate
PubChem CID58082861
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Namemethyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)c(OC)c1
InChIInChI=1S/C24H28FN3O4/c1-23(2)21(30)28(4)22(26)27-24(23,3)17-12-14(7-10-18(17)25)11-15-8-9-16(20(29)32-6)13-19(15)31-5/h7-10,12-13H,11H2,1-6H3,(H2,26,27)/t24-/m1/s1
InChIKeyQJIAMJMCCBXRCI-XMMPIXPASA-N
XLogP3.24
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 58082758
[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 157298672
(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 58082819
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-2-cyclobutylacetamide
CID 66727509
2-amino-6-[2-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 76543670
2-amino-6-[2-fluoro-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727386
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66727807
2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727533
4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile
CID 66727633
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
2-amino-6-[5-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727648
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate (CID 58082861) is methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)c(OC)c1.
What is the InChIKey of methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate?
The InChIKey is QJIAMJMCCBXRCI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-23(2)21(30)28(4)22(26)27-24(23,3)17-12-14(7-10-18(17)25)11-15-8-9-16(20(29)32-6)13-19(15)31-5/h7-10,12-13H,11H2,1-6H3,(H2,26,27)/t24-/m1/s1.
What are the key properties of methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate?
methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate has a molecular weight of 441.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 58082861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).