2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C18H22FN9O — CID 46175368

IUPAC2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2cn(C)cn2)cc(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H22FN9O/c1-12(17-20-8-13(19)9-21-17)23-18-25-14(24-15-10-27(2)11-22-15)7-16(26-18)28-3-5-29-6-4-28/h7-12H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyNJFMBHHESKGCEX-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.89
Rot. Bonds6

About 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 46175368) has the molecular formula C18H22FN9O and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID46175368
Molecular FormulaC18H22FN9O
Molecular Weight399.43 g/mol
Exact Mass399.19
IUPAC Name2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2cn(C)cn2)cc(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H22FN9O/c1-12(17-20-8-13(19)9-21-17)23-18-25-14(24-15-10-27(2)11-22-15)7-16(26-18)28-3-5-29-6-4-28/h7-12H,3-6H2,1-2H3,(H2,23,24,25,26)
InChIKeyNJFMBHHESKGCEX-UHFFFAOYSA-N
XLogP1.89
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 46175368) is 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is CC(Nc1nc(Nc2cn(C)cn2)cc(N2CCOCC2)n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is NJFMBHHESKGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN9O/c1-12(17-20-8-13(19)9-21-17)23-18-25-14(24-15-10-27(2)11-22-15)7-16(26-18)28-3-5-29-6-4-28/h7-12H,3-6H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 399.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 46175368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).