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

C21H25N5O3 — CID 24865032

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-12(21(2,3)4)23-16-17(19(28)18(16)27)25-15-10-11-22-20(26-15)24-13-6-8-14(29-5)9-7-13/h6-12,23H,1-5H3,(H2,22,24,25,26)/t12-/m1/s1
InChIKeyJFKLAOWZZRXMHI-GFCCVEGCSA-N
MW395.46 g/mol
LogP3.41
Rot. Bonds7

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

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24865032) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID24865032
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-12(21(2,3)4)23-16-17(19(28)18(16)27)25-15-10-11-22-20(26-15)24-13-6-8-14(29-5)9-7-13/h6-12,23H,1-5H3,(H2,22,24,25,26)/t12-/m1/s1
InChIKeyJFKLAOWZZRXMHI-GFCCVEGCSA-N
XLogP3.41
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)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-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 24865032) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)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-methoxyanilino)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-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is COc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is JFKLAOWZZRXMHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-12(21(2,3)4)23-16-17(19(28)18(16)27)25-15-10-11-22-20(26-15)24-13-6-8-14(29-5)9-7-13/h6-12,23H,1-5H3,(H2,22,24,25,26)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 395.46 g/mol, XLogP of 3.41, 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-methoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24865032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).