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

C19H20ClN5O3 — CID 146214813

IUPACmethyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C#N
InChIInChI=1S/C19H20ClN5O3/c1-11-6-17(24-19(22)23-11)25-4-3-5-28-10-16(25)14-7-12(9-21)13(8-15(14)20)18(26)27-2/h6-8,16H,3-5,10H2,1-2H3,(H2,22,23,24)
InChIKeyRIBGVKOTNWQOKG-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.65
Rot. Bonds3

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

methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate (PubChem CID 146214813) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
PubChem CID146214813
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Namemethyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C#N
InChIInChI=1S/C19H20ClN5O3/c1-11-6-17(24-19(22)23-11)25-4-3-5-28-10-16(25)14-7-12(9-21)13(8-15(14)20)18(26)27-2/h6-8,16H,3-5,10H2,1-2H3,(H2,22,23,24)
InChIKeyRIBGVKOTNWQOKG-UHFFFAOYSA-N
XLogP2.65
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate with MolForge

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Related Compounds

5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
CID 146215155
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
CID 146215189
2-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
CID 146215469
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
CID 160572109
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215149
4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
CID 159143880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate?
The IUPAC name of methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate (CID 146214813) is methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate.
What is the SMILES notation for methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate?
The canonical SMILES for methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate is COC(=O)c1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C#N.
What is the InChIKey of methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate?
The InChIKey is RIBGVKOTNWQOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-11-6-17(24-19(22)23-11)25-4-3-5-28-10-16(25)14-7-12(9-21)13(8-15(14)20)18(26)27-2/h6-8,16H,3-5,10H2,1-2H3,(H2,22,23,24).
What are the key properties of methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate?
methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate has a molecular weight of 401.85 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate is sourced from PubChem (CID 146214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).