[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate

C24H21N5O12 — CID 72634930

IUPAC[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
SMILESO=C(Nc1ccn(C2COC(COC(=O)OCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O12/c30-22-25-19(26-23(31)38-11-15-1-5-17(6-2-15)28(33)34)9-10-27(22)20-13-37-21(41-20)14-40-24(32)39-12-16-3-7-18(8-4-16)29(35)36/h1-10,20-21H,11-14H2,(H,25,26,30,31)
InChIKeyUGALCRZDOBCNDD-UHFFFAOYSA-N
MW571.46 g/mol
LogP3.03
Rot. Bonds10

About [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate

[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate (PubChem CID 72634930) has the molecular formula C24H21N5O12 and a molecular weight of 571.46 g/mol. Its IUPAC name is [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
PubChem CID72634930
Molecular FormulaC24H21N5O12
Molecular Weight571.46 g/mol
Exact Mass571.12
IUPAC Name[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
SMILESO=C(Nc1ccn(C2COC(COC(=O)OCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O12/c30-22-25-19(26-23(31)38-11-15-1-5-17(6-2-15)28(33)34)9-10-27(22)20-13-37-21(41-20)14-40-24(32)39-12-16-3-7-18(8-4-16)29(35)36/h1-10,20-21H,11-14H2,(H,25,26,30,31)
InChIKeyUGALCRZDOBCNDD-UHFFFAOYSA-N
XLogP3.03
TPSA213.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141461991
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
CID 157101180
(4-nitrophenyl) [(2R,5S)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate
CID 86696176
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 142134274
[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate?
The IUPAC name of [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate (CID 72634930) is [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate.
What is the SMILES notation for [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate?
The canonical SMILES for [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate is O=C(Nc1ccn(C2COC(COC(=O)OCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate?
The InChIKey is UGALCRZDOBCNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O12/c30-22-25-19(26-23(31)38-11-15-1-5-17(6-2-15)28(33)34)9-10-27(22)20-13-37-21(41-20)14-40-24(32)39-12-16-3-7-18(8-4-16)29(35)36/h1-10,20-21H,11-14H2,(H,25,26,30,31).
What are the key properties of [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate?
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate has a molecular weight of 571.46 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 72634930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).