5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol

C17H19ClF2N4O3 — CID 146214986

IUPAC5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H19ClF2N4O3/c1-9-5-15(23-17(21)22-9)24-3-2-4-26-8-12(24)10-6-13(25)14(7-11(10)18)27-16(19)20/h5-7,12,16,25H,2-4,8H2,1H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyCZZPWPXNUBFNLU-GFCCVEGCSA-N
MW400.81 g/mol
LogP3.30
Rot. Bonds4

About 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol

5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol (PubChem CID 146214986) has the molecular formula C17H19ClF2N4O3 and a molecular weight of 400.81 g/mol. Its IUPAC name is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol.

Molecular Properties

Compound Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
PubChem CID146214986
Molecular FormulaC17H19ClF2N4O3
Molecular Weight400.81 g/mol
Exact Mass400.11
IUPAC Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H19ClF2N4O3/c1-9-5-15(23-17(21)22-9)24-3-2-4-26-8-12(24)10-6-13(25)14(7-11(10)18)27-16(19)20/h5-7,12,16,25H,2-4,8H2,1H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyCZZPWPXNUBFNLU-GFCCVEGCSA-N
XLogP3.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol (CID 146214986) is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol.
What is the SMILES notation for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The canonical SMILES for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol is Cc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The InChIKey is CZZPWPXNUBFNLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19ClF2N4O3/c1-9-5-15(23-17(21)22-9)24-3-2-4-26-8-12(24)10-6-13(25)14(7-11(10)18)27-16(19)20/h5-7,12,16,25H,2-4,8H2,1H3,(H2,21,22,23)/t12-/m1/s1.
What are the key properties of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol has a molecular weight of 400.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol is sourced from PubChem (CID 146214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).