2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol

C18H24ClN5O2 — CID 146193623

IUPAC2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol
SMILESCc1cc(N2CCCOC[C@H]2c2cc(NCCO)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H24ClN5O2/c1-12-9-17(23-18(20)22-12)24-6-2-8-26-11-16(24)14-10-13(21-5-7-25)3-4-15(14)19/h3-4,9-10,16,21,25H,2,5-8,11H2,1H3,(H2,20,22,23)/t16-/m0/s1
InChIKeyHSEFYNSBRSJJKX-INIZCTEOSA-N
MW377.88 g/mol
LogP2.39
Rot. Bonds5

About 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol

2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol (PubChem CID 146193623) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol.

Molecular Properties

Compound Name2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol
PubChem CID146193623
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol
SMILESCc1cc(N2CCCOC[C@H]2c2cc(NCCO)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H24ClN5O2/c1-12-9-17(23-18(20)22-12)24-6-2-8-26-11-16(24)14-10-13(21-5-7-25)3-4-15(14)19/h3-4,9-10,16,21,25H,2,5-8,11H2,1H3,(H2,20,22,23)/t16-/m0/s1
InChIKeyHSEFYNSBRSJJKX-INIZCTEOSA-N
XLogP2.39
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol with MolForge

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Related Compounds

N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide
CID 146193762
(1S)-1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroethanol
CID 146193766
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
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
1-[3-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]pyrrolidin-2-one
CID 146193748
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
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-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
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-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol?
The IUPAC name of 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol (CID 146193623) is 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol.
What is the SMILES notation for 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol?
The canonical SMILES for 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol is Cc1cc(N2CCCOC[C@H]2c2cc(NCCO)ccc2Cl)nc(N)n1.
What is the InChIKey of 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol?
The InChIKey is HSEFYNSBRSJJKX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-12-9-17(23-18(20)22-12)24-6-2-8-26-11-16(24)14-10-13(21-5-7-25)3-4-15(14)19/h3-4,9-10,16,21,25H,2,5-8,11H2,1H3,(H2,20,22,23)/t16-/m0/s1.
What are the key properties of 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol?
2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol has a molecular weight of 377.88 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol is sourced from PubChem (CID 146193623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).