2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine

C18H17FN8 — CID 45275580

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccccc2n1)c1ncc(F)cn1
InChIInChI=1S/C18H17FN8/c1-11(16-20-7-12(19)8-21-16)23-18-24-14-6-4-3-5-13(14)17(26-18)25-15-9-27(2)10-22-15/h3-11H,1-2H3,(H2,23,24,25,26)/t11-/m0/s1
InChIKeyICKCIQUITBJRKI-NSHDSACASA-N
MW364.39 g/mol
LogP3.21
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine (PubChem CID 45275580) has the molecular formula C18H17FN8 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
PubChem CID45275580
Molecular FormulaC18H17FN8
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccccc2n1)c1ncc(F)cn1
InChIInChI=1S/C18H17FN8/c1-11(16-20-7-12(19)8-21-16)23-18-24-14-6-4-3-5-13(14)17(26-18)25-15-9-27(2)10-22-15/h3-11H,1-2H3,(H2,23,24,25,26)/t11-/m0/s1
InChIKeyICKCIQUITBJRKI-NSHDSACASA-N
XLogP3.21
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine (CID 45275580) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccccc2n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The InChIKey is ICKCIQUITBJRKI-NSHDSACASA-N. The full InChI is InChI=1S/C18H17FN8/c1-11(16-20-7-12(19)8-21-16)23-18-24-14-6-4-3-5-13(14)17(26-18)25-15-9-27(2)10-22-15/h3-11H,1-2H3,(H2,23,24,25,26)/t11-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine has a molecular weight of 364.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 45275580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).