ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate

C19H22BrN3O5 — CID 178038528

IUPACethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCCBr)c(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C19H22BrN3O5/c1-2-27-16(24)12-23-11-15(9-6-10-20)17(21-18(23)25)22-19(26)28-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,21,22,25,26)
InChIKeyQUAJFQIVMUXCQO-UHFFFAOYSA-N
MW452.31 g/mol
LogP2.88
Rot. Bonds9

About ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate

ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate (PubChem CID 178038528) has the molecular formula C19H22BrN3O5 and a molecular weight of 452.31 g/mol. Its IUPAC name is ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate
PubChem CID178038528
Molecular FormulaC19H22BrN3O5
Molecular Weight452.31 g/mol
Exact Mass451.07
IUPAC Nameethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCCBr)c(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C19H22BrN3O5/c1-2-27-16(24)12-23-11-15(9-6-10-20)17(21-18(23)25)22-19(26)28-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,21,22,25,26)
InChIKeyQUAJFQIVMUXCQO-UHFFFAOYSA-N
XLogP2.88
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 52.88
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

ethyl 2-[5-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 10433248
benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate
CID 10693692
benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
CID 134434153
benzyl 2-(5-methylimidazol-1-yl)acetate
CID 118639372
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate
CID 22016833
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
CID 46903637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate (CID 178038528) is ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(CCCBr)c(NC(=O)OCc2ccccc2)nc1=O.
What is the InChIKey of ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate?
The InChIKey is QUAJFQIVMUXCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5/c1-2-27-16(24)12-23-11-15(9-6-10-20)17(21-18(23)25)22-19(26)28-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,21,22,25,26).
What are the key properties of ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate?
ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate has a molecular weight of 452.31 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate is sourced from PubChem (CID 178038528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).