2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione

C10H8ClF3N4O2 — CID 139437437

IUPAC2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione
SMILESCc1nc(Cl)nc2c1[nH]c(=O)c(=O)n2[C@@H](C)C(F)(F)F
InChIInChI=1S/C10H8ClF3N4O2/c1-3-5-6(17-9(11)15-3)18(4(2)10(12,13)14)8(20)7(19)16-5/h4H,1-2H3,(H,16,19)/t4-/m0/s1
InChIKeyFENZIYXCEUMNOR-BYPYZUCNSA-N
MW308.65 g/mol
LogP1.56
Rot. Bonds1

About 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione

2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione (PubChem CID 139437437) has the molecular formula C10H8ClF3N4O2 and a molecular weight of 308.65 g/mol. Its IUPAC name is 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione
PubChem CID139437437
Molecular FormulaC10H8ClF3N4O2
Molecular Weight308.65 g/mol
Exact Mass308.03
IUPAC Name2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione
SMILESCc1nc(Cl)nc2c1[nH]c(=O)c(=O)n2[C@@H](C)C(F)(F)F
InChIInChI=1S/C10H8ClF3N4O2/c1-3-5-6(17-9(11)15-3)18(4(2)10(12,13)14)8(20)7(19)16-5/h4H,1-2H3,(H,16,19)/t4-/m0/s1
InChIKeyFENZIYXCEUMNOR-BYPYZUCNSA-N
XLogP1.56
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione?
The IUPAC name of 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione (CID 139437437) is 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione?
The canonical SMILES for 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione is Cc1nc(Cl)nc2c1[nH]c(=O)c(=O)n2[C@@H](C)C(F)(F)F.
What is the InChIKey of 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione?
The InChIKey is FENZIYXCEUMNOR-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H8ClF3N4O2/c1-3-5-6(17-9(11)15-3)18(4(2)10(12,13)14)8(20)7(19)16-5/h4H,1-2H3,(H,16,19)/t4-/m0/s1.
What are the key properties of 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione?
2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione has a molecular weight of 308.65 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 139437437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).