4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H21ClN4O2 — CID 146193650

IUPAC4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C17H21ClN4O2/c1-11-8-16(21-17(19)20-11)22-6-3-7-24-10-15(22)13-9-12(23-2)4-5-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyNYBWIKBYKJACGQ-HNNXBMFYSA-N
MW348.83 g/mol
LogP3.00
Rot. Bonds3

About 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193650) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193650
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C17H21ClN4O2/c1-11-8-16(21-17(19)20-11)22-6-3-7-24-10-15(22)13-9-12(23-2)4-5-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyNYBWIKBYKJACGQ-HNNXBMFYSA-N
XLogP3.00
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

4-Chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 46861553
4-Chloro-6-(2-chloro-5-methoxyphenyl)pyrimidin-2-amine
CID 46914444
2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44531381
6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70977804
3-{2-Amino-6-[(5-chloro-2-ethoxybenzyl)(methyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91767503
6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70977217
6-(2-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127024533
7-Chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 46989590
2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56711975
6-(2-chloro-3-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 71465132
6-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 71465321
1-(4-Chloro-3-methylphenoxy)-3-{[6-(methoxymethyl)pyrimidin-4-YL]amino}propan-2-OL
CID 72919393

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193650) is 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COc1ccc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1.
What is the InChIKey of 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is NYBWIKBYKJACGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-8-16(21-17(19)20-11)22-6-3-7-24-10-15(22)13-9-12(23-2)4-5-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 348.83 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).