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

C25H25N5O2 — CID 71455861

IUPAC3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)CNc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-25(2,3)15-27-20-21(23(32)22(20)31)29-19-13-14-26-24(30-19)28-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,27H,15H2,1-3H3,(H2,26,28,29,30)
InChIKeyNCBMAIPCPSCCLT-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.68
Rot. Bonds7

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

3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71455861) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71455861
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)CNc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-25(2,3)15-27-20-21(23(32)22(20)31)29-19-13-14-26-24(30-19)28-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,27H,15H2,1-3H3,(H2,26,28,29,30)
InChIKeyNCBMAIPCPSCCLT-UHFFFAOYSA-N
XLogP4.68
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.68
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-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71455861) is 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)CNc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NCBMAIPCPSCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-25(2,3)15-27-20-21(23(32)22(20)31)29-19-13-14-26-24(30-19)28-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,27H,15H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(2,2-dimethylpropylamino)-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 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71455861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).