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

C17H19ClF2N4O3 — CID 146215498

IUPAC5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
SMILESCc1cc(N2CCCOCC2c2cc(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)
InChIKeyCZZPWPXNUBFNLU-UHFFFAOYSA-N
MW400.81 g/mol
LogP3.30
Rot. Bonds4

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

5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol (PubChem CID 146215498) has the molecular formula C17H19ClF2N4O3 and a molecular weight of 400.81 g/mol. Its IUPAC name is 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol.

Molecular Properties

Compound Name5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
PubChem CID146215498
Molecular FormulaC17H19ClF2N4O3
Molecular Weight400.81 g/mol
Exact Mass400.11
IUPAC Name5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
SMILESCc1cc(N2CCCOCC2c2cc(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)
InChIKeyCZZPWPXNUBFNLU-UHFFFAOYSA-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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Related Compounds

4-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol
CID 146214752
4-[3-[2,5-Dichloro-4-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214761
4-[3-[5-Amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214778
4-[3-(2-Chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214927
4-[3-[4-Amino-2-chloro-5-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214964
4-[3-[2,4-Dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214972
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
CID 146214986
5-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215164
(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
CID 146215185
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215187
(8R)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
CID 146215207
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215208

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The IUPAC name of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol (CID 146215498) is 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol.
What is the SMILES notation for 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The canonical SMILES for 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol is Cc1cc(N2CCCOCC2c2cc(O)c(OC(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
The InChIKey is CZZPWPXNUBFNLU-UHFFFAOYSA-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).
What are the key properties of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol?
5-[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-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol is sourced from PubChem (CID 146215498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).