tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate

C19H24Br2N4O4 — CID 164901892

IUPACtert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)nc(NC(=O)C(Br)C(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C19H24Br2N4O4/c1-18(2,3)14(21)16(27)23-15-13-11(7-10(20)8-22-13)25(17(28)24-15)9-12(26)29-19(4,5)6/h7-8,14H,9H2,1-6H3,(H,23,24,27,28)
InChIKeyDRJYBKNSIDVNII-UHFFFAOYSA-N
MW532.23 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate

tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate (PubChem CID 164901892) has the molecular formula C19H24Br2N4O4 and a molecular weight of 532.23 g/mol. Its IUPAC name is tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate
PubChem CID164901892
Molecular FormulaC19H24Br2N4O4
Molecular Weight532.23 g/mol
Exact Mass530.02
IUPAC Nametert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)nc(NC(=O)C(Br)C(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C19H24Br2N4O4/c1-18(2,3)14(21)16(27)23-15-13-11(7-10(20)8-22-13)25(17(28)24-15)9-12(26)29-19(4,5)6/h7-8,14H,9H2,1-6H3,(H,23,24,27,28)
InChIKeyDRJYBKNSIDVNII-UHFFFAOYSA-N
XLogP3.64
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.23
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
CID 164901865
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
tert-butyl 2-(5-bromobenzimidazol-1-yl)acetate
CID 139271906
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
CID 170789936
4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid
CID 72722849
tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
CID 166152012
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
ethyl 2-(6-bromo-3-methylpyrazolo[4,5-b]pyridin-1-yl)acetate
CID 155389731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate (CID 164901892) is tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)nc(NC(=O)C(Br)C(C)(C)C)c2ncc(Br)cc21.
What is the InChIKey of tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The InChIKey is DRJYBKNSIDVNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N4O4/c1-18(2,3)14(21)16(27)23-15-13-11(7-10(20)8-22-13)25(17(28)24-15)9-12(26)29-19(4,5)6/h7-8,14H,9H2,1-6H3,(H,23,24,27,28).
What are the key properties of tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate?
tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate has a molecular weight of 532.23 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-bromo-4-[(2-bromo-3,3-dimethylbutanoyl)amino]-2-oxopyrido[3,2-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 164901892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).