4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

C18H23FN6O2 — CID 118709284

IUPAC4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C18H23FN6O2/c19-12-8-6-11(7-9-12)14(10-25(26)27)15-16(20)23-18(21)24-17(15)22-13-4-2-1-3-5-13/h6-9,13-14H,1-5,10H2,(H5,20,21,22,23,24)
InChIKeyMAEMPSHLLNTDKK-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.93
Rot. Bonds6

About 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (PubChem CID 118709284) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
PubChem CID118709284
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C18H23FN6O2/c19-12-8-6-11(7-9-12)14(10-25(26)27)15-16(20)23-18(21)24-17(15)22-13-4-2-1-3-5-13/h6-9,13-14H,1-5,10H2,(H5,20,21,22,23,24)
InChIKeyMAEMPSHLLNTDKK-UHFFFAOYSA-N
XLogP2.93
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (CID 118709284) is 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The InChIKey is MAEMPSHLLNTDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c19-12-8-6-11(7-9-12)14(10-25(26)27)15-16(20)23-18(21)24-17(15)22-13-4-2-1-3-5-13/h6-9,13-14H,1-5,10H2,(H5,20,21,22,23,24).
What are the key properties of 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine has a molecular weight of 374.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 118709284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).