6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one

C18H19ClFN7O2 — CID 142422042

IUPAC6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
SMILESCN(N)c1c(N)ncn(Cc2nc(C3CC(F)(c4ccc(Cl)cc4)C3)no2)c1=O
InChIInChI=1S/C18H19ClFN7O2/c1-26(22)14-15(21)23-9-27(17(14)28)8-13-24-16(25-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8,21-22H2,1H3
InChIKeyOFBRKKUBYGIDMI-UHFFFAOYSA-N
MW419.85 g/mol
LogP1.96
Rot. Bonds5

About 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one

6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one (PubChem CID 142422042) has the molecular formula C18H19ClFN7O2 and a molecular weight of 419.85 g/mol. Its IUPAC name is 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
PubChem CID142422042
Molecular FormulaC18H19ClFN7O2
Molecular Weight419.85 g/mol
Exact Mass419.13
IUPAC Name6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
SMILESCN(N)c1c(N)ncn(Cc2nc(C3CC(F)(c4ccc(Cl)cc4)C3)no2)c1=O
InChIInChI=1S/C18H19ClFN7O2/c1-26(22)14-15(21)23-9-27(17(14)28)8-13-24-16(25-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8,21-22H2,1H3
InChIKeyOFBRKKUBYGIDMI-UHFFFAOYSA-N
XLogP1.96
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one (CID 142422042) is 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one is CN(N)c1c(N)ncn(Cc2nc(C3CC(F)(c4ccc(Cl)cc4)C3)no2)c1=O.
What is the InChIKey of 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one?
The InChIKey is OFBRKKUBYGIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O2/c1-26(22)14-15(21)23-9-27(17(14)28)8-13-24-16(25-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8,21-22H2,1H3.
What are the key properties of 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one?
6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one has a molecular weight of 419.85 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 142422042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).