3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C25H25N5O2 — CID 71454131

IUPAC3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-4-25(2,3)30-21-20(22(31)23(21)32)28-19-14-15-26-24(29-19)27-18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,30H,4H2,1-3H3,(H2,26,27,28,29)
InChIKeyQRVHCAPXFAIDOD-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.83
Rot. Bonds8

About 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71454131) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71454131
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-4-25(2,3)30-21-20(22(31)23(21)32)28-19-14-15-26-24(29-19)27-18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,30H,4H2,1-3H3,(H2,26,27,28,29)
InChIKeyQRVHCAPXFAIDOD-UHFFFAOYSA-N
XLogP4.83
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.83
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-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71454131) is 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QRVHCAPXFAIDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-4-25(2,3)30-21-20(22(31)23(21)32)28-19-14-15-26-24(29-19)27-18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,30H,4H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 427.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71454131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).