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

C21H25N5O2 — CID 71457662

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-12-6-8-14(9-7-12)24-20-22-11-10-15(26-20)25-17-16(18(27)19(17)28)23-13(2)21(3,4)5/h6-11,13,23H,1-5H3,(H2,22,24,25,26)/t13-/m1/s1
InChIKeyGVZWLEOXAKEWHB-CYBMUJFWSA-N
MW379.46 g/mol
LogP3.71
Rot. Bonds6

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

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71457662) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71457662
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-12-6-8-14(9-7-12)24-20-22-11-10-15(26-20)25-17-16(18(27)19(17)28)23-13(2)21(3,4)5/h6-11,13,23H,1-5H3,(H2,22,24,25,26)/t13-/m1/s1
InChIKeyGVZWLEOXAKEWHB-CYBMUJFWSA-N
XLogP3.71
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.71
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-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71457662) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is GVZWLEOXAKEWHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-12-6-8-14(9-7-12)24-20-22-11-10-15(26-20)25-17-16(18(27)19(17)28)23-13(2)21(3,4)5/h6-11,13,23H,1-5H3,(H2,22,24,25,26)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 379.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71457662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).