1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol

C18H20ClF3N4O2 — CID 146193769

IUPAC1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol
SMILESCc1cc(N2CCCOCC2c2cc(C(O)C(F)(F)F)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H20ClF3N4O2/c1-10-7-15(25-17(23)24-10)26-5-2-6-28-9-14(26)12-8-11(3-4-13(12)19)16(27)18(20,21)22/h3-4,7-8,14,16,27H,2,5-6,9H2,1H3,(H2,23,24,25)
InChIKeySEQRPASSNIQDPU-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.58
Rot. Bonds3

About 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol

1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol (PubChem CID 146193769) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol
PubChem CID146193769
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol
SMILESCc1cc(N2CCCOCC2c2cc(C(O)C(F)(F)F)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H20ClF3N4O2/c1-10-7-15(25-17(23)24-10)26-5-2-6-28-9-14(26)12-8-11(3-4-13(12)19)16(27)18(20,21)22/h3-4,7-8,14,16,27H,2,5-6,9H2,1H3,(H2,23,24,25)
InChIKeySEQRPASSNIQDPU-UHFFFAOYSA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol (CID 146193769) is 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol is Cc1cc(N2CCCOCC2c2cc(C(O)C(F)(F)F)ccc2Cl)nc(N)n1.
What is the InChIKey of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol?
The InChIKey is SEQRPASSNIQDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-10-7-15(25-17(23)24-10)26-5-2-6-28-9-14(26)12-8-11(3-4-13(12)19)16(27)18(20,21)22/h3-4,7-8,14,16,27H,2,5-6,9H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol?
1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol has a molecular weight of 416.83 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 146193769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).