5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid

C17H18Cl2N4O3 — CID 146215449

IUPAC5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
SMILESCc1cc(N2CCCOCC2c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18Cl2N4O3/c1-9-5-15(22-17(20)21-9)23-3-2-4-26-8-14(23)10-6-11(16(24)25)13(19)7-12(10)18/h5-7,14H,2-4,8H2,1H3,(H,24,25)(H2,20,21,22)
InChIKeyHATZPGZJEJWTDA-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.34
Rot. Bonds3

About 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid

5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid (PubChem CID 146215449) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
PubChem CID146215449
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
SMILESCc1cc(N2CCCOCC2c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18Cl2N4O3/c1-9-5-15(22-17(20)21-9)23-3-2-4-26-8-14(23)10-6-11(16(24)25)13(19)7-12(10)18/h5-7,14H,2-4,8H2,1H3,(H,24,25)(H2,20,21,22)
InChIKeyHATZPGZJEJWTDA-UHFFFAOYSA-N
XLogP3.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
CID 146215189
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-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
CID 146214813
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
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
CID 146215363

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid?
The IUPAC name of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid (CID 146215449) is 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid?
The canonical SMILES for 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid is Cc1cc(N2CCCOCC2c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid?
The InChIKey is HATZPGZJEJWTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c1-9-5-15(22-17(20)21-9)23-3-2-4-26-8-14(23)10-6-11(16(24)25)13(19)7-12(10)18/h5-7,14H,2-4,8H2,1H3,(H,24,25)(H2,20,21,22).
What are the key properties of 5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid?
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid has a molecular weight of 397.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 146215449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).