2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one

C12H12FN5O3 — CID 137100798

IUPAC2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19)
InChIKeyKJRITARAYGVSAW-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.48
Rot. Bonds4

About 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one

2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one (PubChem CID 137100798) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
PubChem CID137100798
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19)
InChIKeyKJRITARAYGVSAW-UHFFFAOYSA-N
XLogP0.48
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.48
H-Bond Donors ≤ 53
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 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one (CID 137100798) is 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The InChIKey is KJRITARAYGVSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19).
What are the key properties of 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one has a molecular weight of 293.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[1-(4-fluorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137100798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).