N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine

C13H21ClF2N4O3Si — CID 152535511

IUPACN-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClF2N4O3Si/c1-12(2,3)24(4,5)23-7-13(15,16)6-17-11-9(20(21)22)10(14)18-8-19-11/h8H,6-7H2,1-5H3,(H,17,18,19)
InChIKeyYKLDAAATVBTMCW-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.11
Rot. Bonds7

About N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine

N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 152535511) has the molecular formula C13H21ClF2N4O3Si and a molecular weight of 382.87 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine
PubChem CID152535511
Molecular FormulaC13H21ClF2N4O3Si
Molecular Weight382.87 g/mol
Exact Mass382.10
IUPAC NameN-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClF2N4O3Si/c1-12(2,3)24(4,5)23-7-13(15,16)6-17-11-9(20(21)22)10(14)18-8-19-11/h8H,6-7H2,1-5H3,(H,17,18,19)
InChIKeyYKLDAAATVBTMCW-UHFFFAOYSA-N
XLogP4.11
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575

Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine (CID 152535511) is N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine is CC(C)(C)[Si](C)(C)OCC(F)(F)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is YKLDAAATVBTMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF2N4O3Si/c1-12(2,3)24(4,5)23-7-13(15,16)6-17-11-9(20(21)22)10(14)18-8-19-11/h8H,6-7H2,1-5H3,(H,17,18,19).
What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine?
N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 382.87 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl]-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 152535511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).