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

C20H24ClN5O2 — CID 146193748

IUPAC1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one
SMILESCc1cc(N2CCCOCC2c2cc(N3CCCC3=O)ccc2Cl)nc(N)n1
InChIInChI=1S/C20H24ClN5O2/c1-13-10-18(24-20(22)23-13)26-8-3-9-28-12-17(26)15-11-14(5-6-16(15)21)25-7-2-4-19(25)27/h5-6,10-11,17H,2-4,7-9,12H2,1H3,(H2,22,23,24)
InChIKeyHJCVBPQMMPIBEF-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.12
Rot. Bonds3

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

1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one (PubChem CID 146193748) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one
PubChem CID146193748
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one
SMILESCc1cc(N2CCCOCC2c2cc(N3CCCC3=O)ccc2Cl)nc(N)n1
InChIInChI=1S/C20H24ClN5O2/c1-13-10-18(24-20(22)23-13)26-8-3-9-28-12-17(26)15-11-14(5-6-16(15)21)25-7-2-4-19(25)27/h5-6,10-11,17H,2-4,7-9,12H2,1H3,(H2,22,23,24)
InChIKeyHJCVBPQMMPIBEF-UHFFFAOYSA-N
XLogP3.12
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
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]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one (CID 146193748) is 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one is Cc1cc(N2CCCOCC2c2cc(N3CCCC3=O)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]pyrrolidin-2-one?
The InChIKey is HJCVBPQMMPIBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-13-10-18(24-20(22)23-13)26-8-3-9-28-12-17(26)15-11-14(5-6-16(15)21)25-7-2-4-19(25)27/h5-6,10-11,17H,2-4,7-9,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one?
1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one has a molecular weight of 401.90 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 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]pyrrolidin-2-one is sourced from PubChem (CID 146193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).