4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine

C16H15ClFN5 — CID 86659400

IUPAC4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2cc(Cl)nc(N[C@@H](C)c3ccc(F)cc3)n2)cn1
InChIInChI=1S/C16H15ClFN5/c1-10-8-23(9-19-10)15-7-14(17)21-16(22-15)20-11(2)12-3-5-13(18)6-4-12/h3-9,11H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyUQDQOTDSBBTUTK-NSHDSACASA-N
MW331.78 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine

4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine (PubChem CID 86659400) has the molecular formula C16H15ClFN5 and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine
PubChem CID86659400
Molecular FormulaC16H15ClFN5
Molecular Weight331.78 g/mol
Exact Mass331.10
IUPAC Name4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2cc(Cl)nc(N[C@@H](C)c3ccc(F)cc3)n2)cn1
InChIInChI=1S/C16H15ClFN5/c1-10-8-23(9-19-10)15-7-14(17)21-16(22-15)20-11(2)12-3-5-13(18)6-4-12/h3-9,11H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyUQDQOTDSBBTUTK-NSHDSACASA-N
XLogP3.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine (CID 86659400) is 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine is Cc1cn(-c2cc(Cl)nc(N[C@@H](C)c3ccc(F)cc3)n2)cn1.
What is the InChIKey of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine?
The InChIKey is UQDQOTDSBBTUTK-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClFN5/c1-10-8-23(9-19-10)15-7-14(17)21-16(22-15)20-11(2)12-3-5-13(18)6-4-12/h3-9,11H,1-2H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine?
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine has a molecular weight of 331.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylimidazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 86659400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).