N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine

C15H14F2N4O2S — CID 97020546

IUPACN-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine
SMILESC[C@H](Sc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1c(F)cccc1F
InChIInChI=1S/C15H14F2N4O2S/c1-8(13-10(16)3-2-4-11(13)17)24-15-18-7-12(21(22)23)14(20-15)19-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19,20)/t8-/m0/s1
InChIKeyMXOKQIPNSDTXEP-QMMMGPOBSA-N
MW352.37 g/mol
LogP4.09
Rot. Bonds6

About N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine

N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 97020546) has the molecular formula C15H14F2N4O2S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine
PubChem CID97020546
Molecular FormulaC15H14F2N4O2S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC NameN-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine
SMILESC[C@H](Sc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1c(F)cccc1F
InChIInChI=1S/C15H14F2N4O2S/c1-8(13-10(16)3-2-4-11(13)17)24-15-18-7-12(21(22)23)14(20-15)19-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19,20)/t8-/m0/s1
InChIKeyMXOKQIPNSDTXEP-QMMMGPOBSA-N
XLogP4.09
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine (CID 97020546) is N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine is C[C@H](Sc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1c(F)cccc1F.
What is the InChIKey of N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is MXOKQIPNSDTXEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14F2N4O2S/c1-8(13-10(16)3-2-4-11(13)17)24-15-18-7-12(21(22)23)14(20-15)19-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19,20)/t8-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine?
N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 352.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 97020546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).