N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine

C15H16FN5O2 — CID 75455214

IUPACN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCN(c3ccc(F)cc3)C2)nc1
InChIInChI=1S/C15H16FN5O2/c16-12-1-3-13(4-2-12)20-6-5-11(10-20)7-17-15-18-8-14(9-19-15)21(22)23/h1-4,8-9,11H,5-7,10H2,(H,17,18,19)
InChIKeyPQMICXXCQPGZDT-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.46
Rot. Bonds5

About N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine (PubChem CID 75455214) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine
PubChem CID75455214
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCN(c3ccc(F)cc3)C2)nc1
InChIInChI=1S/C15H16FN5O2/c16-12-1-3-13(4-2-12)20-6-5-11(10-20)7-17-15-18-8-14(9-19-15)21(22)23/h1-4,8-9,11H,5-7,10H2,(H,17,18,19)
InChIKeyPQMICXXCQPGZDT-UHFFFAOYSA-N
XLogP2.46
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.46
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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine (CID 75455214) is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine is O=[N+]([O-])c1cnc(NCC2CCN(c3ccc(F)cc3)C2)nc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine?
The InChIKey is PQMICXXCQPGZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2/c16-12-1-3-13(4-2-12)20-6-5-11(10-20)7-17-15-18-8-14(9-19-15)21(22)23/h1-4,8-9,11H,5-7,10H2,(H,17,18,19).
What are the key properties of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine?
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine has a molecular weight of 317.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 75455214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).