4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H24ClN5O — CID 146215296

IUPAC4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCNc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C
InChIInChI=1S/C18H24ClN5O/c1-11-7-13(14(19)9-15(11)21-3)16-10-25-6-4-5-24(16)17-8-12(2)22-18(20)23-17/h7-9,16,21H,4-6,10H2,1-3H3,(H2,20,22,23)
InChIKeySAQSVCVYNNEGBH-UHFFFAOYSA-N
MW361.88 g/mol
LogP3.34
Rot. Bonds3

About 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215296) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215296
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCNc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C
InChIInChI=1S/C18H24ClN5O/c1-11-7-13(14(19)9-15(11)21-3)16-10-25-6-4-5-24(16)17-8-12(2)22-18(20)23-17/h7-9,16,21H,4-6,10H2,1-3H3,(H2,20,22,23)
InChIKeySAQSVCVYNNEGBH-UHFFFAOYSA-N
XLogP3.34
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol
CID 146215153
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
4-[(3R)-3-(7-chloro-3,4-dihydro-2H-1,4-benzothiazin-6-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 175704186

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215296) is 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is CNc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1C.
What is the InChIKey of 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is SAQSVCVYNNEGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-11-7-13(14(19)9-15(11)21-3)16-10-25-6-4-5-24(16)17-8-12(2)22-18(20)23-17/h7-9,16,21H,4-6,10H2,1-3H3,(H2,20,22,23).
What are the key properties of 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 361.88 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 4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).