3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C21H22F3N5O3 — CID 24865034

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(OC(F)(F)F)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C21H22F3N5O3/c1-11(20(2,3)4)26-15-16(18(31)17(15)30)28-14-9-10-25-19(29-14)27-12-5-7-13(8-6-12)32-21(22,23)24/h5-11,26H,1-4H3,(H2,25,27,28,29)/t11-/m1/s1
InChIKeyDYNAFCVVACBSAO-LLVKDONJSA-N
MW449.43 g/mol
LogP4.30
Rot. Bonds7

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24865034) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID24865034
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(OC(F)(F)F)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C21H22F3N5O3/c1-11(20(2,3)4)26-15-16(18(31)17(15)30)28-14-9-10-25-19(29-14)27-12-5-7-13(8-6-12)32-21(22,23)24/h5-11,26H,1-4H3,(H2,25,27,28,29)/t11-/m1/s1
InChIKeyDYNAFCVVACBSAO-LLVKDONJSA-N
XLogP4.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
Cardiogenol C
CID 11345983
N-[4-(2-pyrimidinyloxy)phenyl]acetamide
CID 1487531
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
CID 11394698
3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11501360
3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11703753
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 23624256
3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 24864855
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 24865032
3-Ethyl-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 44412875

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 24865034) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(OC(F)(F)F)cc3)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is DYNAFCVVACBSAO-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-11(20(2,3)4)26-15-16(18(31)17(15)30)28-14-9-10-25-19(29-14)27-12-5-7-13(8-6-12)32-21(22,23)24/h5-11,26H,1-4H3,(H2,25,27,28,29)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 449.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24865034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).