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

C25H25N5O2 — CID 71455862

IUPAC3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)C(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-15(2)16(3)27-21-22(24(32)23(21)31)29-20-13-14-26-25(30-20)28-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,27H,1-3H3,(H2,26,28,29,30)
InChIKeyBJNKDKLJGNNUHU-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.68
Rot. Bonds8

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

3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71455862) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71455862
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)C(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C25H25N5O2/c1-15(2)16(3)27-21-22(24(32)23(21)31)29-20-13-14-26-25(30-20)28-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,27H,1-3H3,(H2,26,28,29,30)
InChIKeyBJNKDKLJGNNUHU-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
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-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71455862) is 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)C(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is BJNKDKLJGNNUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15(2)16(3)27-21-22(24(32)23(21)31)29-20-13-14-26-25(30-20)28-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,27H,1-3H3,(H2,26,28,29,30).
What are the key properties of 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(3-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 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71455862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).