6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine

C20H27ClFN5 — CID 141223868

IUPAC6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCc3ccc(F)c(Cl)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H27ClFN5/c1-13-24-19(11-20(25-13)27(2)3)26-16-7-5-15(6-8-16)23-12-14-4-9-18(22)17(21)10-14/h4,9-11,15-16,23H,5-8,12H2,1-3H3,(H,24,25,26)
InChIKeyUEPLOUXUWHNARS-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.16
Rot. Bonds6

About 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine

6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine (PubChem CID 141223868) has the molecular formula C20H27ClFN5 and a molecular weight of 391.92 g/mol. Its IUPAC name is 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
PubChem CID141223868
Molecular FormulaC20H27ClFN5
Molecular Weight391.92 g/mol
Exact Mass391.19
IUPAC Name6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCc3ccc(F)c(Cl)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H27ClFN5/c1-13-24-19(11-20(25-13)27(2)3)26-16-7-5-15(6-8-16)23-12-14-4-9-18(22)17(21)10-14/h4,9-11,15-16,23H,5-8,12H2,1-3H3,(H,24,25,26)
InChIKeyUEPLOUXUWHNARS-UHFFFAOYSA-N
XLogP4.16
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine (CID 141223868) is 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine is Cc1nc(NC2CCC(NCc3ccc(F)c(Cl)c3)CC2)cc(N(C)C)n1.
What is the InChIKey of 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The InChIKey is UEPLOUXUWHNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5/c1-13-24-19(11-20(25-13)27(2)3)26-16-7-5-15(6-8-16)23-12-14-4-9-18(22)17(21)10-14/h4,9-11,15-16,23H,5-8,12H2,1-3H3,(H,24,25,26).
What are the key properties of 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine has a molecular weight of 391.92 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 141223868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).