4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C28H34Cl2N8O2S2 — CID 162107543

IUPAC4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2sccc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2sccc2Cl)nc(N)n1
InChIInChI=1S/2C14H17ClN4OS/c2*1-9-7-12(18-14(16)17-9)19-4-2-5-20-8-11(19)13-10(15)3-6-21-13/h2*3,6-7,11H,2,4-5,8H2,1H3,(H2,16,17,18)/t2*11-/m10/s1
InChIKeyZFSAJGRYJGESAL-FGYXOPSTSA-N
MW649.67 g/mol
LogP6.10
Rot. Bonds4

About 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 162107543) has the molecular formula C28H34Cl2N8O2S2 and a molecular weight of 649.67 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID162107543
Molecular FormulaC28H34Cl2N8O2S2
Molecular Weight649.67 g/mol
Exact Mass648.16
IUPAC Name4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2sccc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2sccc2Cl)nc(N)n1
InChIInChI=1S/2C14H17ClN4OS/c2*1-9-7-12(18-14(16)17-9)19-4-2-5-20-8-11(19)13-10(15)3-6-21-13/h2*3,6-7,11H,2,4-5,8H2,1H3,(H2,16,17,18)/t2*11-/m10/s1
InChIKeyZFSAJGRYJGESAL-FGYXOPSTSA-N
XLogP6.10
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

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-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
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-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
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-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215344
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
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 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 162107543) is 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOC[C@@H]2c2sccc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2sccc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is ZFSAJGRYJGESAL-FGYXOPSTSA-N. The full InChI is InChI=1S/2C14H17ClN4OS/c2*1-9-7-12(18-14(16)17-9)19-4-2-5-20-8-11(19)13-10(15)3-6-21-13/h2*3,6-7,11H,2,4-5,8H2,1H3,(H2,16,17,18)/t2*11-/m10/s1.
What are the key properties of 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 649.67 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 162107543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).