2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate

C13H13Cl3F2N8O4 — CID 166632360

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(F)(F)Cl
InChIInChI=1S/C13H13Cl3F2N8O4/c1-5-20-4-6(26(28)29)25(5)2-3-30-12(27)24-10(13(16,17)18)21-7-8(14)22-11(19)23-9(7)15/h4,10,21H,2-3H2,1H3,(H,24,27)(H2,19,22,23)
InChIKeyDMEQTSXRZLBWFE-UHFFFAOYSA-N
MW489.65 g/mol
LogP2.77
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate (PubChem CID 166632360) has the molecular formula C13H13Cl3F2N8O4 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate
PubChem CID166632360
Molecular FormulaC13H13Cl3F2N8O4
Molecular Weight489.65 g/mol
Exact Mass488.01
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(F)(F)Cl
InChIInChI=1S/C13H13Cl3F2N8O4/c1-5-20-4-6(26(28)29)25(5)2-3-30-12(27)24-10(13(16,17)18)21-7-8(14)22-11(19)23-9(7)15/h4,10,21H,2-3H2,1H3,(H,24,27)(H2,19,22,23)
InChIKeyDMEQTSXRZLBWFE-UHFFFAOYSA-N
XLogP2.77
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate
CID 3430762
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate
CID 155545198
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
CID 7000432
dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium
CID 7032680
methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate
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CID 60592163
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2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate (CID 166632360) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(F)(F)Cl.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate?
The InChIKey is DMEQTSXRZLBWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3F2N8O4/c1-5-20-4-6(26(28)29)25(5)2-3-30-12(27)24-10(13(16,17)18)21-7-8(14)22-11(19)23-9(7)15/h4,10,21H,2-3H2,1H3,(H,24,27)(H2,19,22,23).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate has a molecular weight of 489.65 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2-chloro-2,2-difluoroethyl]carbamate is sourced from PubChem (CID 166632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).