[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate

C22H22ClF4N7O4 — CID 170650167

IUPAC[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate
SMILESCN(OC(=O)C(C)(C)C)N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClF4N7O4/c1-21(2,3)19(35)38-32(5)33(18-15(34(36)37)9-28-20(23)30-18)10-12-6-7-13(14(24)8-12)17-29-16(11-31(17)4)22(25,26)27/h6-9,11H,10H2,1-5H3
InChIKeyUHWOBDYXQALNLY-UHFFFAOYSA-N
MW559.91 g/mol
LogP4.95
Rot. Bonds7

About [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate

[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate (PubChem CID 170650167) has the molecular formula C22H22ClF4N7O4 and a molecular weight of 559.91 g/mol. Its IUPAC name is [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate
PubChem CID170650167
Molecular FormulaC22H22ClF4N7O4
Molecular Weight559.91 g/mol
Exact Mass559.14
IUPAC Name[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate
SMILESCN(OC(=O)C(C)(C)C)N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClF4N7O4/c1-21(2,3)19(35)38-32(5)33(18-15(34(36)37)9-28-20(23)30-18)10-12-6-7-13(14(24)8-12)17-29-16(11-31(17)4)22(25,26)27/h6-9,11H,10H2,1-5H3
InChIKeyUHWOBDYXQALNLY-UHFFFAOYSA-N
XLogP4.95
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 129139635
2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 170095250
2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 171530562
2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
CID 165135292
2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid
CID 123930875
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
CID 167462930
[2,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 172586154
2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 166094820
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
2-chloro-4-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
CID 170095142

Frequently Asked Questions

What is the IUPAC name of [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate?
The IUPAC name of [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate (CID 170650167) is [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate is CN(OC(=O)C(C)(C)C)N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate?
The InChIKey is UHWOBDYXQALNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N7O4/c1-21(2,3)19(35)38-32(5)33(18-15(34(36)37)9-28-20(23)30-18)10-12-6-7-13(14(24)8-12)17-29-16(11-31(17)4)22(25,26)27/h6-9,11H,10H2,1-5H3.
What are the key properties of [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate?
[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate has a molecular weight of 559.91 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 170650167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).