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

C20H22ClN5O2 — CID 24864677

IUPAC3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C20H22ClN5O2/c1-11(20(2,3)4)23-15-16(18(28)17(15)27)25-14-9-10-22-19(26-14)24-13-7-5-12(21)6-8-13/h5-11,23H,1-4H3,(H2,22,24,25,26)/t11-/m1/s1
InChIKeySSAPLLOWEWCVKP-LLVKDONJSA-N
MW399.88 g/mol
LogP4.06
Rot. Bonds6

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

3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24864677) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID24864677
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C20H22ClN5O2/c1-11(20(2,3)4)23-15-16(18(28)17(15)27)25-14-9-10-22-19(26-14)24-13-7-5-12(21)6-8-13/h5-11,23H,1-4H3,(H2,22,24,25,26)/t11-/m1/s1
InChIKeySSAPLLOWEWCVKP-LLVKDONJSA-N
XLogP4.06
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 24864677) is 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is SSAPLLOWEWCVKP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-11(20(2,3)4)23-15-16(18(28)17(15)27)25-14-9-10-22-19(26-14)24-13-7-5-12(21)6-8-13/h5-11,23H,1-4H3,(H2,22,24,25,26)/t11-/m1/s1.
What are the key properties of 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 399.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24864677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).