(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid

C17H21FN4O5 — CID 69113379

IUPAC(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid
SMILESC[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O.O=C(O)C(=O)O
InChIInChI=1S/C15H19FN4O.C2H2O4/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12;3-1(4)2(5)6/h4-10,21H,1-3H3,(H2,17,18,19,20);(H,3,4)(H,5,6)/t10-;/m0./s1
InChIKeyFNVVTIPXZUYVLX-PPHPATTJSA-N
MW380.38 g/mol
LogP2.09
Rot. Bonds5

About (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid

(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid (PubChem CID 69113379) has the molecular formula C17H21FN4O5 and a molecular weight of 380.38 g/mol. Its IUPAC name is (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid
PubChem CID69113379
Molecular FormulaC17H21FN4O5
Molecular Weight380.38 g/mol
Exact Mass380.15
IUPAC Name(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid
SMILESC[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O.O=C(O)C(=O)O
InChIInChI=1S/C15H19FN4O.C2H2O4/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12;3-1(4)2(5)6/h4-10,21H,1-3H3,(H2,17,18,19,20);(H,3,4)(H,5,6)/t10-;/m0./s1
InChIKeyFNVVTIPXZUYVLX-PPHPATTJSA-N
XLogP2.09
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid 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

1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
CID 143131648
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
CID 69208185
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
CID 69211408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid?
The IUPAC name of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid (CID 69113379) is (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid.
What is the SMILES notation for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid?
The canonical SMILES for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid is C[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O.O=C(O)C(=O)O.
What is the InChIKey of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid?
The InChIKey is FNVVTIPXZUYVLX-PPHPATTJSA-N. The full InChI is InChI=1S/C15H19FN4O.C2H2O4/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12;3-1(4)2(5)6/h4-10,21H,1-3H3,(H2,17,18,19,20);(H,3,4)(H,5,6)/t10-;/m0./s1.
What are the key properties of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid?
(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid has a molecular weight of 380.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid is sourced from PubChem (CID 69113379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).