2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H28FN5O3 — CID 90181418

IUPAC2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H28FN5O3/c1-30(2)23-20(14-22(32)33)24(31(3)4)29-21(28-23)13-16-7-11-19(12-8-16)27-25(34)18-9-5-17(15-26)6-10-18/h5-12H,13-15H2,1-4H3,(H,27,34)(H,32,33)
InChIKeyQXOHXNSHSSMJPX-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.55
Rot. Bonds9

About 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 90181418) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID90181418
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H28FN5O3/c1-30(2)23-20(14-22(32)33)24(31(3)4)29-21(28-23)13-16-7-11-19(12-8-16)27-25(34)18-9-5-17(15-26)6-10-18/h5-12H,13-15H2,1-4H3,(H,27,34)(H,32,33)
InChIKeyQXOHXNSHSSMJPX-UHFFFAOYSA-N
XLogP3.55
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 90181418) is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is QXOHXNSHSSMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-30(2)23-20(14-22(32)33)24(31(3)4)29-21(28-23)13-16-7-11-19(12-8-16)27-25(34)18-9-5-17(15-26)6-10-18/h5-12H,13-15H2,1-4H3,(H,27,34)(H,32,33).
What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 90181418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).