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

C24H23N5O2 — CID 71450503

IUPAC3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C24H23N5O2/c1-24(2,3)29-20-19(21(30)22(20)31)27-18-13-14-25-23(28-18)26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,29H,1-3H3,(H2,25,26,27,28)
InChIKeyNFYCWRMARFWDOP-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.44
Rot. Bonds6

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

3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71450503) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71450503
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C24H23N5O2/c1-24(2,3)29-20-19(21(30)22(20)31)27-18-13-14-25-23(28-18)26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,29H,1-3H3,(H2,25,26,27,28)
InChIKeyNFYCWRMARFWDOP-UHFFFAOYSA-N
XLogP4.44
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.44
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-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71450503) is 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NFYCWRMARFWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-24(2,3)29-20-19(21(30)22(20)31)27-18-13-14-25-23(28-18)26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,29H,1-3H3,(H2,25,26,27,28).
What are the key properties of 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 413.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71450503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).