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

C20H23N5O2 — CID 24864678

IUPAC3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccccc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C20H23N5O2/c1-12(20(2,3)4)22-15-16(18(27)17(15)26)24-14-10-11-21-19(25-14)23-13-8-6-5-7-9-13/h5-12,22H,1-4H3,(H2,21,23,24,25)/t12-/m1/s1
InChIKeyXEPATAODVVYZFR-GFCCVEGCSA-N
MW365.44 g/mol
LogP3.41
Rot. Bonds6

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

3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24864678) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID24864678
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccccc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C20H23N5O2/c1-12(20(2,3)4)22-15-16(18(27)17(15)26)24-14-10-11-21-19(25-14)23-13-8-6-5-7-9-13/h5-12,22H,1-4H3,(H2,21,23,24,25)/t12-/m1/s1
InChIKeyXEPATAODVVYZFR-GFCCVEGCSA-N
XLogP3.41
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.41
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-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 24864678) is 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccccc3)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XEPATAODVVYZFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-12(20(2,3)4)22-15-16(18(27)17(15)26)24-14-10-11-21-19(25-14)23-13-8-6-5-7-9-13/h5-12,22H,1-4H3,(H2,21,23,24,25)/t12-/m1/s1.
What are the key properties of 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 365.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24864678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).